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Quinine Hydrochloride Dihydrate
CAS: 6119-47-7 | C20H29ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6119-47-7
Molecular Formula:
C20H29ClN2O4
Molecular Mass:
396.92 g/mol
Names and Synonyms:
Quinine Hydrochloride Dihydrate
Cinchonan-9-ol, 6′-methoxy-, hydrochloride, hydrate (1:1:2), (8α,9R)-
Cinchonan-9-ol, 6′-methoxy-, monohydrochloride, dihydrate, (8α,9R)-
Quinine hydrochloride dihydrate
Identifiers:
SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl.O.O
InChI:
InChI=1S/C20H24N2O2.ClH.2H2O/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;1H;2*1H2/t13-,14-,19-,20+;;;/m0.../s1
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 | 396.92 g/mol | CAS Common Chemistry |
| 396.91500000000013 g/mol | RDKit | |
| 396.18158508799996 g/mol | RDKit | |
| Canonical SMILES | Cl.O.OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24N2O2.ClH.2H2O/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;1H;2*1H2/t13-,14-,19-,20+;;;/m0.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MPQKYZPYCSTMEI-FLZPLBAKSA-N | CAS Common Chemistry |
| Name | Quinine hydrochloride dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.59 Ų | RDKit |
| LogP | 1.945600000000001 | RDKit |
| Molar Refractivity | 109.50240000000005 | RDKit |
