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Molecule
Hydroxychloroquine Sulfate
CAS: 747-36-4 · C18H28ClN3O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 747-36-4
- Molecular Formula
- C18H28ClN3O5S
- Molecular Mass
- 433.96 g/mol
Identifiers
CAS Registry Number
747-36-4
SMILES
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O
InChI Key
JCBIVZZPXRZKTI-UHFFFAOYSA-N
InChI
InChI=1S/C18H26ClN3O.H2O4S/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;1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);(H2,1,2,3,4)
Names and Synonyms
- Hydroxychloroquine Sulfate Common Name
- Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]-, sulfate (1:1) Synonym
- Ethanol, 2-[[4-[(7-chloro-4-quinolyl)amino]pentyl]ethylamino]-, sulfate (1:1) (salt) Synonym
- Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]-, sulfate (1:1) (salt) Synonym
- 7-Chloro-4-[4-N-ethyl-N-beta-hydroxyethylamino-1-methylbutylamino]quinoline sulfate Synonym
- 7-Chloro-4-[4-[ethyl(2-hydroxyethyl)amino]-1-methylbutylamino]-quinoline sulfate Synonym
- Hydroxychloroquine sulfate Synonym
- Plaquenil sulfate Synonym
- Plaquenil Synonym
- Quensyl Synonym
- Ercoquin Synonym
- NSC 4375 Synonym
- 2-([4-[(7-Chloroquinolin-4-yl)amino]pentyl](ethyl)amino)ethan-1-ol; sulfuric acid Synonym
- 2-((4-((7-Chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol sulfate Synonym
- ZINC 01530654 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 433.96 g/mol | CAS Common Chemistry |
| 433.95800000000014 g/mol | RDKit | |
| 433.958 g/mol | RDKit | |
| 433.948 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.ClC=1C=CC=2C(=NC=CC2NC(C)CCCN(CC)CCO)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H26ClN3O.H2O4S/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;1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=JCBIVZZPXRZKTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hydroxychloroquine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.99000000000001 Ų | RDKit |
| 122.99 Ų | RDKit | |
| LogP | 3.1302000000000003 | RDKit |
| 3.1302 | RDKit | |
| Molar Refractivity | 112.44890000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 433.14381967599985 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 433.96 g/mol. Edit any field — others recompute live.
