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Molecule
Quinacrine Dihydrochloride
CAS: 69-05-6 · C23H32Cl3N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69-05-6
- Molecular Formula
- C23H32Cl3N3O
- Molecular Mass
- 472.89 g/mol
Identifiers
CAS Registry Number
69-05-6
SMILES
CCN(CC)CCCC(C)N=c1c2ccc(Cl)cc2[nH]c2ccc(OC)cc12.Cl.Cl
InChI Key
UDKVBVICMUEIKS-UHFFFAOYSA-N
InChI
InChI=1S/C23H30ClN3O.2ClH/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H
Names and Synonyms
- Quinacrine Dihydrochloride Common Name
- 1,4-Pentanediamine, N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-, hydrochloride (1:2) Synonym
- Acridine, 6-chloro-9-[[4-(diethylamino)-1-methylbutyl]amino]-2-methoxy-, dihydrochloride Synonym
- 1,4-Pentanediamine, N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-, dihydrochloride Synonym
- SN 390 Synonym
- 866RP Synonym
- Atabrine hydrochloride Synonym
- Chemiochin Synonym
- Chinacrin hydrochloride Synonym
- 3-Chloro-9-(4′-diethylamino-1′-methylbutylamino)-7-methoxyacridine dihydrochloride Synonym
- 6-Chloro-9-[[4-(diethylamino)-1-methylbutyl]amino]-2-methoxyacridine dihydrochloride Synonym
- 2-Chloro-5-(ω-diethylamino-α-methylbutylamino)-7-methoxyacridine dihydrochloride Synonym
- 3-Chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine dihydrochloride Synonym
- Crinodora Synonym
- Malaricida Synonym
- Mecryl Synonym
- Mepacrine dihydrochloride Synonym
- Mepacrine hydrochloride Synonym
- Methoquine Synonym
- 2-Methoxy-6-chloro-9-(4-diethylamino-1-methylbutylamino)acridine dihydrochloride Synonym
- Metochin Synonym
- Metoquin Synonym
- Metoquine Synonym
- Palacrin Synonym
- Palusan Synonym
- Pentilen Synonym
- Quinacrine dihydrochloride Synonym
- Quinacrine hydrochloride Synonym
- Erion Synonym
- Atebrin Synonym
- Atebrine Synonym
- Atebrine hydrochloride Synonym
- Acrichin dihydrochloride Synonym
- NSC 14229 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.89 g/mol | CAS Common Chemistry |
| 472.8880000000001 g/mol | RDKit | |
| 472.888 g/mol | RDKit | |
| 472.879 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CC=2C(=NC=3C=CC(OC)=CC3C2NC(C)CCCN(CC)CC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H30ClN3O.2ClH/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=UDKVBVICMUEIKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246-248 °C | CAS Common Chemistry |
| Name | Quinacrine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| 36.6 Ų | chempirical lib | |
| LogP | 6.237900000000007 | RDKit |
| 6.2379 | RDKit | |
| Molar Refractivity | 133.90970000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 471.161095684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 472.89 g/mol. Edit any field — others recompute live.
