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Molecule
(±)-Chloroquine Diphosphate
CAS: 50-63-5 · C18H29ClN3O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-63-5
- Molecular Formula
- C18H29ClN3O4P
- Molecular Mass
- 417.87 g/mol
Identifiers
CAS Registry Number
50-63-5
SMILES
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O
InChI Key
AEUAEICGCMSYCQ-UHFFFAOYSA-N
InChI
InChI=1S/C18H26ClN3.H3O4P/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);(H3,1,2,3,4)
Names and Synonyms
- (±)-Chloroquine Diphosphate Common Name
- 1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-, phosphate (1:2) Synonym
- Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-, phosphate (1:2) Synonym
- Quinoline, 7-chloro-4-[(4-diethylamino-1-methylbutyl)amino]-, diphosphate Synonym
- 3377RP Synonym
- SN 7618 Synonym
- Aralen diphosphate Synonym
- Aralen phosphate Synonym
- Avloclor Synonym
- Bemaphate Synonym
- 7-Chloro-4-[(4′-diethylamino-1-methylbutyl)amino]quinoline diphosphate Synonym
- Chloroquin diphosphate Synonym
- Chloroquine diphosphate Synonym
- Chloroquine phosphate Synonym
- Nivaquine B Synonym
- Resoquine Synonym
- Sanoquin Synonym
- Tanakan Synonym
- Arechin Synonym
- Resochin Synonym
- Delagil Synonym
- Quingamine Synonym
- Chingamin Synonym
- Chingamin phosphate Synonym
- Gontochin phosphate Synonym
- Khingamin Synonym
- Chlorochin diphosphate Synonym
- WR 1522 Synonym
- Chloroquine dihydrogen phosphate (1:2) Synonym
- Tanakan (antimalarial) Synonym
- (±)-Chloroquine diphosphate Synonym
- dl-Chloroquine diphosphate Synonym
- NSC 14050 Synonym
- Tresochin Synonym
- Imagon Synonym
- Malaquin Synonym
- Alexoquine Synonym
- Cidoquine Synonym
- Maladrin Synonym
- Quivaclor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 417.87 g/mol | CAS Common Chemistry |
| 417.8740000000001 g/mol | RDKit | |
| 417.874 g/mol | RDKit | |
| 417.871 g/mol | chempirical lib | |
| Canonical SMILES | O=P(O)(O)O.ClC=1C=CC=2C(=NC=CC2NC(C)CCCN(CC)CC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H26ClN3.H3O4P/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);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=AEUAEICGCMSYCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C | CAS Common Chemistry |
| Name | (±)-Chloroquine diphosphate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.92000000000002 Ų | RDKit |
| 105.92 Ų | RDKit | |
| LogP | 3.8820000000000054 | RDKit |
| 3.882 | RDKit | |
| 4.05 | chempirical lib | |
| Molar Refractivity | 111.12260000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 417.1584207179999 g/mol | RDKit |
| Boiling Point | 189-193 °C @ 0.2-0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 417.87 g/mol. Edit any field — others recompute live.
