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Molecule
Cinchonan-9-Ol, Hydrochloride (1:?), (9S)-
CAS: 24302-67-8 · C19H23ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24302-67-8
- Molecular Formula
- C19H23ClN2O
- Molecular Mass
- 330.86 g/mol
Identifiers
CAS Registry Number
24302-67-8
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.Cl
InChI Key
IMUHWLVEEVGMBC-BKUXTCEESA-N
InChI
InChI=1S/C19H22N2O.ClH/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;1H/t13-,14-,18+,19-;/m0./s1
Names and Synonyms
- Cinchonan-9-Ol, Hydrochloride (1:?), (9S)- Synonym
- Cinchonan-9-ol, hydrochloride (1:?), (9S)- Synonym
- Cinchonine, hydrochloride Synonym
- Cinchonan-9-ol, hydrochloride, (9S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.86 g/mol | CAS Common Chemistry |
| 330.859 g/mol | RDKit | |
| 330.856 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2O.ClH/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;1H/t13-,14-,18+,19-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IMUHWLVEEVGMBC-BKUXTCEESA-N | CAS Common Chemistry |
| Name | Cinchonan-9-ol, hydrochloride (1:?), (9S)- | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 3.5864000000000034 | RDKit |
| 3.5864 | RDKit | |
| Molar Refractivity | 95.72280000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4211 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 330.149891036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 330.86 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H23ClN2O.
