Structure of Tamoxifen (C26H29NO)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The tamoxifen molecule contains a total of 59 bond(s) There are 30 non-H bond(s), 19 multiple bond(s), 8 rotatable bond(s), 1 double bond(s), 18 aromatic bond(s), 3 six-membered ring(s), 1 tertiary amine(s) (aliphatic) and 1 ether(s) (aromatic).
Images of the chemical structure of tamoxifen are given below:

The 2D chemical structure image of tamoxifen is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of tamoxifen are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of tamoxifen is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of tamoxifen.

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More Properties of Tamoxifen

For physicochemical, thermodynamic, transport, spectra, and other property data & information, the followings are available from “Mol-Instincts”, a chemical database based on quantum chemical computations:

• Absolute Entropy of Ideal Gas
• Acentric Factor
• Critical Compressibility Factor
• Critical Pressure
• Critical Temperature
• Critical Volume
• Dipole Moment
• Enthalpy of Formation
• Enthalpy of Fusion

• Gibbs Energy of Formation
• Liquid Molar Volume
• Enthalpy of Combustion
• Normal Boiling Point
• Radius of Gyration
• Refractive Index
• Solubility Parameter
• Standard State Absolute Entropy
• Standard State Enthalpy of Formation

• Standard State Gibbs Energy of Formation
• Van Der Waals Area
• Van Der Waals Reduced Volume
• Magnetic Susceptibility
• Ionization Potential
• Electron affinity
• Flash Point
• Parachor
• Lower Flammability Limit Temperature

• Lower Flammability Limit Volume Percent
• Upper Flammability Limit Temperature
• Upper Flammability Limit Volume Percent
• Liquid Density
• Heat of Vaporization at 298.15K
• Heat of Vaporization at Normal Boiling Point

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• Heat Capacity of Ideal Gas
• Heat Capacity of Liquid
• Heat of Vaporization

• Liquid Density
• Surface Tension
• Thermal Conductivity of Liquid

• Thermal Conductivity of Gas
• Vapor Pressure of Liquid
• Viscosity of Liquid

• Viscosity of Gas
• Second Virial Coefficient

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• LogP (Octanol-Water Partition Coefficient)
• LogS (Water Solubility)
• Number of Acceptor Atoms for H-bonds
• Number of Donor Atoms for H-bonds

• Ghose-Crippen Molar Refractivity
• Ghose-Crippen Octanol-Water Partition Coefficient (logP)
• Moriguchi Octanol-Water Partition Coefficient (logP)
• Lipinski Alert Index

• Drug-likeness
• Activity Score for GPCR Ligands
• Activity Score for Ion Channel Modulators
• Activity Score for Kinase Inhibitors

• Activity Score for Nuclear Receptor Ligands

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• IR spectra

• NMR spectra

• VCD spectra

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• 3D Visualization, Animation & Analysis
  • Interactive Optimized Structure
  • Measurement of Bond Length and Angle
  • Normal Mode Frequency Analysis with Animation
  • Molecular Orbital (HOMO & LUMO) Visualization

• quantum Chemical Computation Data (20 sets)

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• Molecular Descriptors
  • 24 Categories
  • Total of 2,004 Sets

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Additional Information for Identifying Tamoxifen Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of tamoxifen

  The SMILES string of tamoxifen is CCC(=C(c1ccccc1)c2ccc(OCCN(C)C)cc2)c3ccccc3, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the tamoxifen.

• Structure Data File (SDF/MOL File) of tamoxifen

  The structure data file (SDF/MOL File) of tamoxifen is available for download in the SDF page of tamoxifen, which provides the information about the atoms, bonds, connectivity and coordinates of tamoxifen. The tamoxifen structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of tamoxifen

  The molecular formula of tamoxifen is available in chemical formula page of tamoxifen, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of tamoxifen

  The molecular weight of tamoxifen is available in molecular weight page of tamoxifen, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of tamoxifen

  The tamoxifen compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of tamoxifen including the various registry numbers, if available:

  • Soltamoxreg
  • Nolvadexreg
  • (Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene, trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine
  • 2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
  • (Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine
  • 2-[4-[1,2-di(phenyl)but-1-enyl]phenoxy]-n,n-dimethylethanamine
  • (Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine
  • 1-[4-(2-Dimethylaminoethoxy)phenyl]-1,2-diphenyl-1-butene
  • Tamoxifen, certified reference material, TraceCERT(R)
  • A801229

  • AB00053547-18
  • AB00053547-17
  • AB00053547-16
  • B5965
  • SBI-0051170.P004
  • CCG-205277
  • 094ZI81Y45
  • HY-13757A
  • 2060AH
  • HMS3403J11

  • HMS3261D09
  • HMS2232C12
  • BDBM20607
  • Tamoxifen Drug Standard Solution
  • Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-
  • GTPL5384
  • GTPL1016
  • Tamoxifen, analytical standard
  • Tamone - (20 Mg)
  • Tamone - (10 Mg)

  • (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE
  • Tamoxifen, >=99%
  • Penta-tamoxifen Tablets
  • Nolvadex-D Tab 20mg
  • nchembio.140-comp7
  • Apo-tamox Tab 20mg
  • Apo-tamox Tab 10mg
  • nchembio732-comp3
  • nchembio.76-comp1
  • Tamoplex Tab 20mg

  • Tamoplex Tab 10mg
  • Nolvadex Tab 10mg
  • Tamoxifene - 20
  • Tamoxifene - 10
  • Tamofen 20
  • Tamofen 10
  • Tamone Tab 20mg
  • Tamone Tab 10mg
  • [3H]-tamoxifen
  • Tamoxifen, 7

  • [3H]tamoxifen
  • tamoxifene citrate
  • Teva-tamoxifen
  • Dom-tamoxifen
  • Tadex
  • Mylan-tamoxifen
  • Bilem
  • Ebefen
  • Adopan
  • Adifen

  • Tomifen
  • Tecnotax
  • Tamtero
  • Tamoxilon
  • Tamifen
  • Novofen
  • Mammonex
  • Gynatam
  • Fenahex
  • Tamoneprin

  • Doctamoxifene
  • CAS-10540-29-1
  • Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-
  • Ethanamine, 2-(4-((1Z)-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-
  • 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine
  • 1-p-.beta.-Dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene
  • (Z)-2-[p-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine
  • (Z)-2-(4-(1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine
  • TAMOXIFEN (TAMOXIFEN CITRATE (54965-24-1))
  • W-108788

  • BRD-K93754473-048-05-3
  • BRD-K93754473-001-02-9
  • L024126
  • Ethylamine, N,N-dimethyl-2-(p-(1,2-diphenyl-1-butenyl)phenoxy)-, (Z)-
  • D08559
  • 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
  • 13002-65-8
  • MFCD00010454
  • 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine
  • (Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine (IUPAC)

  • trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine
  • HMS2090N08
  • HMS1990J11
  • HMS1792J11
  • HMS1362J11
  • 54965-24-1 (citrate)
  • TRANS FORM OF TAMOXIFEN
  • BIDD:GT0009
  • BIDD:ER0008
  • Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-

  • BIDD:PXR0003
  • (Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine
  • 1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene
  • ICI-46,474
  • UPCMLD-DP027
  • 1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene
  • ICI-47699
  • 1ya4
  • Tocris-0999
  • Tamoplex (TN)

  • Tamoxifen (INN)
  • ICI-46474
  • Tamoxifen (TN)
  • Gen-Tamoxifen
  • Novo-Tamoxifen
  • Tamoxifen [INN:BAN]
  • Tamone
  • Nourytam
  • C26H29NO
  • ICI 47699

  • Tamoxifen and its salts
  • Nolvadex-D
  • Pms-Tamoxifen
  • Tomaxithen
  • Novaldex
  • Tamoxifeno [INN-Spanish]
  • Tamoxifenum [INN-Latin]
  • Tamoxifene [INN-French]
  • Tamoxifen (Z)
  • Retaxim

  • Istubol
  • Tamoxifenum
  • Tamoxifeno
  • trans-Tamoxifen
  • Valodex
  • Tamoxen
  • Tamizam
  • Oncomox
  • Diemon
  • Citofen

  • Tamoxifene
  • Soltamox
  • Crisafeno
  • 10540-29-1
  • tamoxifen

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Tamoxifen Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of tamoxifen?
C26H29NO
How many atoms and what are the elements included the tamoxifen molecule?
57 atom(s) - 29 Hydrogen atom(s), 26 Carbon atom(s), 1 Nitrogen atom(s) and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the tamoxifen structure?
59 bond(s) - 30 non-H bond(s), 19 multiple bond(s), 8 rotatable bond(s), 1 double bond(s), 18 aromatic bond(s), 3 six-membered ring(s), 1 tertiary amine(s) (aliphatic) and 1 ether(s) (aromatic)
What’s the tamoxifen’s molecular weight?
371.51456 g/mol
What’s the SMILES code of tamoxifen?
CCC(=C(c1ccccc1)c2ccc(OCCN(C)C)cc2)c3ccccc3
What’s the InChI string of tamoxifen?
InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
What’s the InChIKey code of tamoxifen?
NKANXQFJJICGDU-QPLCGJKRSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum Chemical Computations.
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