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Molecule
Dihydroquinine
CAS: 522-66-7 · C20H26N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 522-66-7
- Molecular Formula
- C20H26N2O2
- Molecular Mass
- 326.44 g/mol
Identifiers
CAS Registry Number
522-66-7
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChI Key
LJOQGZACKSYWCH-WZBLMQSHSA-N
InChI
InChI=1S/C20H26N2O2/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/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1
Names and Synonyms
- Dihydroquinine Common Name
- Cinchonan-9-ol, 10,11-dihydro-6′-methoxy-, (8α,9R)- Synonym
- Hydroquinine Synonym
- (8α,9R)-10,11-Dihydro-6′-methoxycinchonan-9-ol Synonym
- Dihydroquinine Synonym
- 10,11-Dihydroquinine Synonym
- (-)-Dihydroquinine Synonym
- (-)-10,11-Dihydroquinine Synonym
- NSC 41799 Synonym
- (-)-Hydroquinine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.44 g/mol | CAS Common Chemistry |
| 326.4400000000001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydroquinine | CAS Common Chemistry |
| Canonical SMILES | OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H26N2O2/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/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LJOQGZACKSYWCH-WZBLMQSHSA-N | CAS Common Chemistry |
| Melting Point | 172.5 °C | CAS Common Chemistry |
| Name | (-)-Dihydroquinine | 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 | 3.3972000000000024 | RDKit |
| 3.3972 | RDKit | |
| Molar Refractivity | 95.12080000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| Exact Mass | 326.199428072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 326.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H26N2O2.
