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Molecule
Cinchonidine
CAS: 485-71-2 · C19H22N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 485-71-2
- Molecular Formula
- C19H22N2O
- Molecular Mass
- 294.40 g/mol
Identifiers
CAS Registry Number
485-71-2
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
InChI Key
KMPWYEUPVWOPIM-KODHJQJWSA-N
InChI
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
Names and Synonyms
- Cinchonidine Synonym
- Cinchonan-9-ol, (8α,9R)- Synonym
- Cinchonidine Synonym
- (8α,9R)-Cinchonan-9-ol Synonym
- α-Quinidine Synonym
- (-)-Cinchonidine Synonym
- (8S,9R)-Cinchonidine Synonym
- Cinchovatine Synonym
- NSC 5364 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.40 g/mol | CAS Common Chemistry |
| 294.398 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.22 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cinchonidine | CAS Common Chemistry |
| Canonical SMILES | OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KMPWYEUPVWOPIM-KODHJQJWSA-N | CAS Common Chemistry |
| Melting Point | 210.5 °C | CAS Common Chemistry |
| Name | Cinchonidine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.36 Ų | RDKit |
| 35.6 Ų | chempirical lib | |
| LogP | 3.164600000000002 | RDKit |
| 3.1646 | RDKit | |
| Molar Refractivity | 88.47480000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4211 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 294.17321332399996 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.
External Resources
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MW = 294.40 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H22N2O.
