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Quinacrine Dihydrochloride
CAS: 69-05-6 | C23H32Cl3N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69-05-6
Molecular Formula:
C23H32Cl3N3O
Molecular Mass:
472.89 g/mol
Names and Synonyms:
Quinacrine Dihydrochloride
1,4-Pentanediamine, N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-, hydrochloride (1:2)
Acridine, 6-chloro-9-[[4-(diethylamino)-1-methylbutyl]amino]-2-methoxy-, dihydrochloride
1,4-Pentanediamine, N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-, dihydrochloride
SN 390
866RP
Atabrine hydrochloride
Chemiochin
Chinacrin hydrochloride
3-Chloro-9-(4′-diethylamino-1′-methylbutylamino)-7-methoxyacridine dihydrochloride
6-Chloro-9-[[4-(diethylamino)-1-methylbutyl]amino]-2-methoxyacridine dihydrochloride
2-Chloro-5-(ω-diethylamino-α-methylbutylamino)-7-methoxyacridine dihydrochloride
3-Chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine dihydrochloride
Crinodora
Malaricida
Mecryl
Mepacrine dihydrochloride
Mepacrine hydrochloride
Methoquine
2-Methoxy-6-chloro-9-(4-diethylamino-1-methylbutylamino)acridine dihydrochloride
Metochin
Metoquin
Metoquine
Palacrin
Palusan
Pentilen
Quinacrine dihydrochloride
Quinacrine hydrochloride
Erion
Atebrin
Atebrine
Atebrine hydrochloride
Acrichin dihydrochloride
NSC 14229
Identifiers:
SMILES:
CCN(CC)CCCC(C)N=c1c2ccc(Cl)cc2[nH]c2ccc(OC)cc12.Cl.Cl
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
Key Properties
Melting Point
246-248 °C
CAS Common Chemistry
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 | 472.89 g/mol | CAS Common Chemistry |
| 472.8880000000001 g/mol | RDKit | |
| 471.161095684 g/mol | RDKit | |
| 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 |
| LogP | 6.237900000000007 | RDKit |
| Molar Refractivity | 133.90970000000002 | RDKit |
