Formula of Fentanyl (C22H28N2O)
Identification of Fentanyl Chemical Compound
Chemical Formula | C22H28N2O |
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Molecular Weight | 336.47052 g/mol |
IUPAC Name | N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide |
SMILES String | CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3 |
InChI | InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 |
InChIKey | PJMPHNIQZUBGLI-UHFFFAOYSA-N |
Chemical Formula Description
The fentanyl molecule contains a total of 53 atom(s). There are 28 Hydrogen atom(s), 22 Carbon atom(s), 2 Nitrogen atom(s), and 1 Oxygen atom(s). A chemical formula of fentanyl can therefore be written as:
C22H28N2O
The chemical formula of fentanyl 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Fentanyl Molecule
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Structure Data File (SDF/MOL File) of fentanyl
The structure data file (SDF/MOL File) of fentanyl is available for download in the SDF page of fentanyl providing the information about the atoms, bonds, connectivity and coordinates of fentanyl, which is not completely available in the chemical formula representation. The fentanyl structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of fentanyl
The chemical structure image of fentanyl is available in chemical structure page of fentanyl, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of fentanyl and the chemical bonds that hold the atoms together.
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Molecular weight of fentanyl
The molecular weight of fentanyl is available in molecular weight page of fentanyl, 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 fentanyl.
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InChI (IUPAC International Chemical Identifier) information of fentanyl
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of fentanyl is:
InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
It can provide a standard way to encode the molecular information of fentanyl 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 fentanyl is:
InChIKey=PJMPHNIQZUBGLI-UHFFFAOYSA-N
The InChIKey may allow easier web searches for fentanyl, but it needs to be linked to the full InChI to get back to the original structure of the fentanyl since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of fentanyl
The fentanyl compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of fentanyl including the registry numbers is given below, if available:
- Actiqreg
- Sublimazereg
- Durogesicreg
- Abstralreg
- Fentanyl solution, 100 mug/mL in methanol, ampule of 1 mL, certified reference material
- Fentanyl solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material
- N-(1-Phenethyl-piperidin-4-yl)-N-phenyl-propionamide(Fentanyl)
- N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]propanamide #
- Fentanyl Citrate Injection U.S.P.-liq IV Im Epd
- 1-(2-Phenylethyl)-4-(N-propananilido)piperidine
- N-(1-Phenylethyl-4-piperidinyl)propionanilide
- CAS-437-38-7
- Fentanyl Citrate Injection USP 50mcg/ml
- BDBM50008984
- Fentanyl Transdermal System 100
- Ran-fentanyl Transdermal System
- GTPL1626
- Fentanyl Transdermal System 75
- Fentanyl Transdermal System 50
- Fentanyl Transdermal System 25
- Fentanyl Citrate Injection USP
- Fentanyl Citrate Injection Sdz
- Transmucosal Fentanyl Citrate
- Mylan-fentanyl Matrix Patch
- Epitope ID:153507
- Fentanyl Citrate Injection
- Ran-fentanyl Matrix Patch
- Sublimaze Inj 50mcg/ml
- Sandoz Fentanyl Patch
- FENTANYL-HCl
- Subsys (TN)
- Fentanyl - Novaplus
- Duragesic 100
- Apo-fentanyl Matrix
- Duragesic 75
- Duragesic 50
- Duragesic 25
- Duragesic 12
- PMS-fentanyl Mtx
- Fentanyl [USAN:USP:INN:BAN]
- Pat-fentanyl Mat
- Co Fentanyl
- Duragesic Mat
- Fentanyl Patch
- Teva-fentanyl
- Fentanilo
- effentora
- 80832-90-2
- Durotep MT
- Propanamide, N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)- (9CI)
- PecFent
- N-(1-phenethylpiperidin-4-yl)-N-phenylpropanamide
- L001275
- D00320
- UF599785JZ
- Propanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-
- Propanamide, N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)-
- 990-73-8 (citrate)
- BIDD:GT0555
- N-(1-Phenethyl-piperidin-4-yl)-N-phenyl-propionamide
- Fentanyl (JAN/USAN/INN)
- Propionanilide, N-(1-phenethyl-4-piperidyl)-
- N-Phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide
- Duragesic (TN)
- JNS020QD
- Fentanyl Transdermal System
- N-(1-Phenethyl-4-piperidinyl)-N-phenylpropionamide
- R 4263
- Instanyl
- Fentanyl [INN:BAN]
- N-(1-Phenethyl-4-piperidyl)propionanilide
- 1-Phenethyl-4-(N-phenylpropionamido)piperidine
- N-Phenethyl-4-(N-propionylanilino)piperidine
- 1-Phenethyl-4-N-propionylanilinopiperidine
- Fentanyl buccal
- Actiq
- Subsys
- Rapinyl
- Nasalfent
- Lazanda
- Abstral
- Fentanyl-100
- Fentanila [INN-Spanish]
- Fentanil [DCIT]
- Fentanylum [INN-Latin]
- Fentanyl-75
- Fentanyl-50
- Fentanyl-25
- Fentanyl-12
- Duragesic-75
- Duragesic-50
- Duragesic-25
- Duragesic-12
- N-(1-Phenethylpiperidin-4-yl)-N-phenylpropionamide
- Sublimase
- Matrifen
- Duragesic-100
- 437-38-7
- IONSYS
- Sublimaze
- Sentonil
- Fentanila
- Fentanylum
- Durogesic
- Fentora
- Phentanyl
- Fentanest
- Duragesic
- Fentanil
- fentanyl
Fentanyl Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of fentanyl? |
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C22H28N2O |
How many atoms and what are they in the fentanyl structure? |
53 atom(s) - 28 Hydrogen atom(s), 22 Carbon atom(s), 2 Nitrogen atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what are they in the fentanyl structure? |
55 bond(s) - 27 non-H bond(s), 13 multiple bond(s), 6 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 3 six-membered ring(s), 1 tertiary amide(s) (aliphatic), and 1 tertiary amine(s) (aliphatic) |
What’s the molecular weight of fentanyl? |
336.47052 g/mol |
What’s the SMILES string of fentanyl? |
CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3 |
What’s the InChI of fentanyl? |
InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 |
What’s the InChIKey of fentanyl? |
PJMPHNIQZUBGLI-UHFFFAOYSA-N |
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The contents of this page can freely be shared if cited as follows:
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).