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Chloroquine Sulfate
CAS: 132-73-0 | C18H28ClN3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132-73-0
Molecular Formula:
C18H28ClN3O4S
Molecular Mass:
417.96 g/mol
Names and Synonyms:
Chloroquine Sulfate
1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-, sulfate (1:1)
Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-, sulfate (1:1)
Melubrin
7-Chloro-4-(4′-diethylamino-1-methylbutylamino)quinoline sulfate
Chloroquine sulfate
Chlorquine sulfate
Nivaquine
Ciplaquin
Lariago
NSC 292296
Resochine
Melubrine
Identifiers:
SMILES:
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 417.96 g/mol | CAS Common Chemistry |
| 417.9590000000001 g/mol | RDKit | |
| 417.1489050559998 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 111.03710000000008 | RDKit |
