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Molecule
Chloroquine Sulfate
CAS: 132-73-0 · C18H28ClN3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132-73-0
- Molecular Formula
- C18H28ClN3O4S
- Molecular Mass
- 417.96 g/mol
Identifiers
CAS Registry Number
132-73-0
SMILES
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O
InChI Key
OJPWHUOVKVKBQB-UHFFFAOYSA-N
InChI
InChI=1S/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)
Names and Synonyms
- Chloroquine Sulfate Common Name
- 1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-, sulfate (1:1) Synonym
- Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-, sulfate (1:1) Synonym
- Melubrin Synonym
- 7-Chloro-4-(4′-diethylamino-1-methylbutylamino)quinoline sulfate Synonym
- Chloroquine sulfate Synonym
- Chlorquine sulfate Synonym
- Nivaquine Synonym
- Ciplaquin Synonym
- Lariago Synonym
- NSC 292296 Synonym
- Resochine Synonym
- Melubrine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 417.96 g/mol | CAS Common Chemistry |
| 417.9590000000001 g/mol | RDKit | |
| 417.959 g/mol | RDKit | |
| 417.949 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.ClC=1C=CC=2C(=NC=CC2NC(C)CCCN(CC)CC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=OJPWHUOVKVKBQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chloroquine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 102.76 Ų | RDKit |
| LogP | 4.157800000000003 | RDKit |
| 4.1578 | RDKit | |
| 4.23 | chempirical lib | |
| Molar Refractivity | 111.03710000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 417.1489050559998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
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 = 417.96 g/mol. Edit any field — others recompute live.
