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Molecule
Hydroxychloroquine
CAS: 118-42-3 · C18H26ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-42-3
- Molecular Formula
- C18H26ClN3O
- Molecular Mass
- 335.88 g/mol
Identifiers
CAS Registry Number
118-42-3
SMILES
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChI Key
XXSMGPRMXLTPCZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
Names and Synonyms
- Hydroxychloroquine Synonym
- Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]- Synonym
- Ethanol, 2-[[4-[(7-chloro-4-quinolyl)amino]pentyl]ethylamino]- Synonym
- 2-[[4-[(7-Chloro-4-quinolinyl)amino]pentyl]ethylamino]ethanol Synonym
- WIN 1258 Synonym
- 7-Chloro-4-[4-(N-ethyl-N-β-hydroxyethylamino)-1-methylbutylamino]quinoline Synonym
- 7-Chloro-4-[4-[ethyl(2-hydroxyethyl)amino]-1-methylbutylamino]quinoline Synonym
- 7-Chloro-4-[5-(N-ethyl-N-2-hydroxyethylamino)-2-pentyl]aminoquinoline Synonym
- Hydroxychloroquine Synonym
- Oxychlorochin Synonym
- Win 1258-2 Synonym
- Racemic Hydroxychloroquine Synonym
- (±)-Hydroxychloroquine Synonym
- Oxichloroquine Synonym
- Oxychloroquine Synonym
- 2-([4-[(7-Chloroquinolin-4-yl)amino]pentyl](ethyl)amino)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.88 g/mol | CAS Common Chemistry |
| 335.8790000000001 g/mol | RDKit | |
| 335.879 g/mol | RDKit | |
| 335.876 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2C(=NC=CC2NC(C)CCCN(CC)CCO)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=XXSMGPRMXLTPCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | Hydroxychloroquine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.39 Ų | RDKit |
| 47.63 Ų | chempirical lib | |
| LogP | 3.783000000000002 | RDKit |
| 3.783 | RDKit | |
| Molar Refractivity | 98.27150000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 335.176440132 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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140
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100
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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 = 335.88 g/mol. Edit any field — others recompute live.
