Back to Search
Dihydroquinidine
CAS: 1435-55-8 | C20H26N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1435-55-8
Molecular Formula:
C20H26N2O2
Molecular Mass:
326.44 g/mol
Names and Synonyms:
Dihydroquinidine
Cinchonan-9-ol, 10,11-dihydro-6′-methoxy-, (9S)-
Hydroquinidine
(9S)-10,11-Dihydro-6′-methoxycinchonan-9-ol
Dihydroquinidine
Hydroconquinine
10,11-Dihydroquinidine
(+)-Hydroquinidine
Identifiers:
SMILES:
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
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
Key Properties
Melting Point
168.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.44 g/mol | CAS Common Chemistry |
| 326.4400000000001 g/mol | RDKit | |
| 326.199428072 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydroquinidine | 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-LHHVKLHASA-N | CAS Common Chemistry |
| Melting Point | 168.5 °C | CAS Common Chemistry |
| Name | Hydroquinidine | CAS Common Chemistry |
| Dihydroquinidine | 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 |
| LogP | 3.3972000000000024 | RDKit |
| Molar Refractivity | 95.12080000000006 | RDKit |
