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Molecule
Conivaptan Hydrochloride
CAS: 168626-94-6 · C32H27ClN4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 168626-94-6
- Molecular Formula
- C32H27ClN4O2
- Molecular Mass
- 535.05 g/mol
Identifiers
CAS Registry Number
168626-94-6
SMILES
Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2.Cl
InChI Key
BTYHAFSDANBVMJ-UHFFFAOYSA-N
InChI
InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H
Names and Synonyms
- Conivaptan Hydrochloride Common Name
- [1,1′-Biphenyl]-2-carboxamide, N-[4-[(4,5-dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-, hydrochloride (1:1) Synonym
- [1,1′-Biphenyl]-2-carboxamide, N-[4-[(4,5-dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-, monohydrochloride Synonym
- YM 087 Synonym
- Conivaptan hydrochloride Synonym
- Vaprisol Synonym
- conivaptan monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 535.05 g/mol | CAS Common Chemistry |
| 535.0470000000003 g/mol | RDKit | |
| 535.047 g/mol | RDKit | |
| 535.044 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NC1=CC=C(C=C1)C(=O)N2C=3C=CC=CC3C=4NC(=NC4CC2)C)C=5C=CC=CC5C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H | CAS Common Chemistry |
| InChI Key | InChIKey=BTYHAFSDANBVMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >250 °C | CAS Common Chemistry |
| Name | Conivaptan hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 78.09 Ų | RDKit |
| 73.57 Ų | chempirical lib | |
| LogP | 6.929120000000006 | RDKit |
| 6.9291 | RDKit | |
| Molar Refractivity | 157.66239999999968 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0938 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 534.182253784 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 = 535.05 g/mol. Edit any field — others recompute live.
