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Molecule
Quinine Sulfate Dihydrate
CAS: 6119-70-6 · C20H28N2O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6119-70-6
- Molecular Formula
- C20H28N2O7S
- Molecular Mass
- 440.52 g/mol
Identifiers
CAS Registry Number
6119-70-6
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O=S(=O)(O)O
InChI Key
ZYCWGZVLCXRARB-HZQSTTLBSA-N
InChI
InChI=1S/C20H24N2O2.H2O4S.H2O/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;1-5(2,3)4;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);1H2/t13-,14-,19-,20+;;/m0../s1
Names and Synonyms
- Quinine Sulfate Dihydrate Common Name
- Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-, sulfate, hydrate (2:1:4) Synonym
- Quinine, sulfate (2:1), dihydrate Synonym
- Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-, sulfate (2:1) (salt), dihydrate Synonym
- Quinine sulfate dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.52 g/mol | CAS Common Chemistry |
| 440.5180000000002 g/mol | RDKit | |
| 440.518 g/mol | RDKit | |
| 440.511 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.O.OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24N2O2.H2O4S.H2O/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;1-5(2,3)4;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);1H2/t13-,14-,19-,20+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYCWGZVLCXRARB-HZQSTTLBSA-N | CAS Common Chemistry |
| Name | Quinine sulfate dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 151.68999999999997 Ų | RDKit |
| 151.69 Ų | RDKit | |
| 160.66 Ų | chempirical lib | |
| LogP | 1.6957 | RDKit |
| Molar Refractivity | 112.81800000000008 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 440.1617222359999 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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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.
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MW = 440.52 g/mol. Edit any field — others recompute live.
