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Molecule
Fentanyl Citrate
CAS: 990-73-8 · C28H36N2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 990-73-8
- Molecular Formula
- C28H36N2O8
- Molecular Mass
- 528.60 g/mol
Identifiers
CAS Registry Number
990-73-8
SMILES
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
IVLVTNPOHDFFCJ-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N2O.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Names and Synonyms
- Fentanyl Citrate Common Name
- Propanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- Propionanilide, N-(1-phenethyl-4-piperidyl)-, citrate (1:1) Synonym
- McN-JR 4263-49 Synonym
- Fentanyl citrate Synonym
- N-(1-Phenethyl-4-piperidinyl)propionanilide dihydrogen citrate Synonym
- N-(1-Phenethyl-4-piperidyl)propionanilide citrate Synonym
- Phentanyl citrate Synonym
- Sublimaze Synonym
- Leptanal Synonym
- R 5240 Synonym
- McN-JR 4263 Synonym
- Fentaz Synonym
- Duragesic Synonym
- Actiq Synonym
- Leptanol Synonym
- Pentanyl Synonym
- Oralet Synonym
- Oravescent Synonym
- Fentanil citrate Synonym
- NasalFent Synonym
- Onsolis Synonym
- Fentos Tape Synonym
- Instanyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.60 g/mol | CAS Common Chemistry |
| 528.6020000000003 g/mol | RDKit | |
| 528.602 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H28N2O.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IVLVTNPOHDFFCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-151 °C | CAS Common Chemistry |
| Name | Fentanyl citrate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 155.68 Ų | RDKit |
| 155.22 Ų | chempirical lib | |
| LogP | 2.8882000000000003 | RDKit |
| 2.8882 | RDKit | |
| Molar Refractivity | 140.91820000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 528.2471661119998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 528.60 g/mol. Edit any field — others recompute live.
