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Molecule
Amodiaquine Dihydrochloride Dihydrate
CAS: 6398-98-7 · C20H28Cl3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6398-98-7
- Molecular Formula
- C20H28Cl3N3O3
- Molecular Mass
- 464.82 g/mol
Identifiers
CAS Registry Number
6398-98-7
SMILES
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O
InChI Key
YVNAYSHNIILOJS-UHFFFAOYSA-N
InChI
InChI=1S/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);2*1H;2*1H2
Names and Synonyms
- Amodiaquine Dihydrochloride Dihydrate Common Name
- Phenol, 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-, hydrochloride, hydrate (1:2:2) Synonym
- o-Cresol, 4-[(7-chloro-4-quinolyl)amino]-α-(diethylamino)-, dihydrochloride, dihydrate Synonym
- Phenol, 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-, dihydrochloride, dihydrate Synonym
- Amodiaquin dihydrochloride dihydrate Synonym
- Amodiaquine dihydrochloride dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.82 g/mol | CAS Common Chemistry |
| 464.8210000000002 g/mol | RDKit | |
| 464.821 g/mol | RDKit | |
| 464.812 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CC=2C(=NC=CC2NC3=CC=C(O)C(=C3)CN(CC)CC)C1.O | CAS Common Chemistry |
| InChI | InChI=1S/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);2*1H;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YVNAYSHNIILOJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amodiaquine dihydrochloride dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.39 Ų | RDKit |
| LogP | 4.373400000000007 | RDKit |
| 4.3734 | RDKit | |
| Molar Refractivity | 126.4911 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 463.11962479599987 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 |
|---|
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.
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MW = 464.82 g/mol. Edit any field — others recompute live.
