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Hydroxychloroquine Sulfate
CAS: 747-36-4 | C18H28ClN3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
747-36-4
Molecular Formula:
C18H28ClN3O5S
Molecular Mass:
433.96 g/mol
Names and Synonyms:
Hydroxychloroquine Sulfate
Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]-, sulfate (1:1)
Ethanol, 2-[[4-[(7-chloro-4-quinolyl)amino]pentyl]ethylamino]-, sulfate (1:1) (salt)
Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]-, sulfate (1:1) (salt)
7-Chloro-4-[4-N-ethyl-N-beta-hydroxyethylamino-1-methylbutylamino]quinoline sulfate
7-Chloro-4-[4-[ethyl(2-hydroxyethyl)amino]-1-methylbutylamino]-quinoline sulfate
Hydroxychloroquine sulfate
Plaquenil sulfate
Plaquenil
Quensyl
Ercoquin
NSC 4375
2-([4-[(7-Chloroquinolin-4-yl)amino]pentyl](ethyl)amino)ethan-1-ol; sulfuric acid
2-((4-((7-Chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol sulfate
ZINC 01530654
Identifiers:
SMILES:
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O
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)
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 |
|---|
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 | 433.96 g/mol | CAS Common Chemistry |
| 433.95800000000014 g/mol | RDKit | |
| 433.14381967599985 g/mol | RDKit | |
| 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 |
| LogP | 3.1302000000000003 | RDKit |
| Molar Refractivity | 112.44890000000007 | RDKit |
