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Molecule
Cinchonine Sulfate
CAS: 5949-16-6 · C19H24N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5949-16-6
- Molecular Formula
- C19H24N2O5S
- Molecular Mass
- 392.48 g/mol
Identifiers
CAS Registry Number
5949-16-6
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.O=S(=O)(O)O
InChI Key
KFHZMXDENPHHOU-BKUXTCEESA-N
InChI
InChI=1S/C19H22N2O.H2O4S/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;1-5(2,3)4/h2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4)/t13-,14-,18+,19-;/m0./s1
Names and Synonyms
- Cinchonine Sulfate Synonym
- Cinchonan-9-ol, (9S)-, sulfate (2:1) Synonym
- Cinchonine, sulfate (2:1) (salt) Synonym
- Cinchonan-9-ol, (9S)-, sulfate (2:1) (salt) Synonym
- Cinchonine sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.48 g/mol | CAS Common Chemistry |
| 392.4770000000001 g/mol | RDKit | |
| 392.477 g/mol | RDKit | |
| 392.47 g/mol | chempirical lib | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.4583 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(O)O.OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2O.H2O4S/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;1-5(2,3)4/h2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4)/t13-,14-,18+,19-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KFHZMXDENPHHOU-BKUXTCEESA-N | CAS Common Chemistry |
| Name | Cinchonine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 110.96000000000001 Ų | RDKit |
| 110.96 Ų | RDKit | |
| LogP | 2.5118 | RDKit |
| Molar Refractivity | 102.65220000000008 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4211 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 392.1405928679998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 392.48 g/mol; density = 1.460 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H24N2O5S.
