Back to Search
Molecule
Quinine
CAS: 130-95-0 · C20H24N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130-95-0
- Molecular Formula
- C20H24N2O2
- Molecular Mass
- 324.42 g/mol
Identifiers
CAS Registry Number
130-95-0
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChI Key
LOUPRKONTZGTKE-WZBLMQSHSA-N
InChI
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
Names and Synonyms
- Quinine Common Name
- Cinchonan-9-ol, 6′-methoxy-, (8α,9R)- Synonym
- Quinine Synonym
- (8α,9R)-6′-Methoxycinchonan-9-ol Synonym
- 6′-Methoxycinchonidine Synonym
- (-)-Quinine Synonym
- (8S,9R)-Quinine Synonym
- (R)-(-)-Quinine Synonym
- NSC 192949 Synonym
- WR297608 Synonym
- Qualaquin Synonym
- Mosgard Synonym
- Quinlup Synonym
- Quine 9 Synonym
- Cinkona Synonym
- Quinex Synonym
- Quinlex Synonym
- Rezquin Synonym
- QSM Synonym
- SW 85833 Synonym
- (R)-(6-Methoxy-4-quinolyl)[(2S)-5-vinylquinuclidin-2-yl]methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.42 g/mol | CAS Common Chemistry |
| 324.4240000000001 g/mol | RDKit | |
| 324.424 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | Quinine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.59 Ų | RDKit |
| 44.83 Ų | chempirical lib | |
| LogP | 3.1732000000000014 | RDKit |
| 3.1732 | RDKit | |
| Molar Refractivity | 95.02680000000007 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 324.183778008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 324.42 g/mol. Edit any field — others recompute live.
