Formula of Tamoxifen (C26H29NO)
Identification of Tamoxifen Chemical Compound
Chemical Formula | C26H29NO |
---|---|
Molecular Weight | 371.51456 g/mol |
IUPAC Name | (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine |
SMILES String | CCC(=C(c1ccccc1)c2ccc(OCCN(C)C)cc2)c3ccccc3 |
InChI | 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- |
InChIKey | NKANXQFJJICGDU-QPLCGJKRSA-N |
Chemical Formula Description
The tamoxifen molecule contains a total of 57 atom(s). There are 29 Hydrogen atom(s), 26 Carbon atom(s), 1 Nitrogen atom(s), and 1 Oxygen atom(s). A chemical formula of tamoxifen can therefore be written as:
C26H29NO
The chemical formula of tamoxifen shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying Tamoxifen Molecule
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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 providing the information about the atoms, bonds, connectivity and coordinates of tamoxifen, which is not completely available in the chemical formula representation. The tamoxifen structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of tamoxifen
The chemical structure image of tamoxifen is available in chemical structure page of tamoxifen, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of tamoxifen and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of tamoxifen.
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InChI (IUPAC International Chemical Identifier) information of tamoxifen
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of tamoxifen is:
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-
It can provide a standard way to encode the molecular information of tamoxifen to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of tamoxifen is:
InChIKey=NKANXQFJJICGDU-QPLCGJKRSA-N
The InChIKey may allow easier web searches for tamoxifen, but it needs to be linked to the full InChI to get back to the original structure of the tamoxifen since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of tamoxifen
The tamoxifen compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of tamoxifen including the registry numbers is given below, 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
Tamoxifen Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of tamoxifen? |
---|
C26H29NO |
How many atoms and what are they in the tamoxifen structure? |
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 are they in 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 molecular weight of tamoxifen? |
371.51456 g/mol |
What’s the SMILES string of tamoxifen? |
CCC(=C(c1ccccc1)c2ccc(OCCN(C)C)cc2)c3ccccc3 |
What’s the InChI 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 of tamoxifen? |
NKANXQFJJICGDU-QPLCGJKRSA-N |
708
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).