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Molecule
Quinacrine Dihydrochloride Dihydrate
CAS: 6151-30-0 · C23H36Cl3N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6151-30-0
- Molecular Formula
- C23H36Cl3N3O3
- Molecular Mass
- 508.92 g/mol
Identifiers
CAS Registry Number
6151-30-0
SMILES
CCN(CC)CCCC(C)N=c1c2ccc(Cl)cc2[nH]c2ccc(OC)cc12.Cl.Cl.O.O
InChI Key
RZFNKJVCPDLQQA-UHFFFAOYSA-N
InChI
InChI=1S/C23H30ClN3O.2ClH.2H2O/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;2*1H2
Names and Synonyms
- Quinacrine Dihydrochloride Dihydrate Common Name
- 1,4-Pentanediamine, N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-, hydrochloride, hydrate (1:2:2) Synonym
- Acridine, 6-chloro-9-[[4-(diethylamino)-1-methylbutyl]amino]-2-methoxy-, dihydrochloride, dihydrate Synonym
- 1,4-Pentanediamine, N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-, dihydrochloride, dihydrate Synonym
- Atabrine hydrochloride dihydrate Synonym
- 3-Chloro-7-methoxy-9-[[1-methyl-4-(diethylamino)butyl]amino]acridine dihydrochloride dihydrate Synonym
- Mepacrine hydrochloride dihydrate Synonym
- Quinacrine hydrochloride dihydrate Synonym
- Quinacrine dihydrochloride dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 508.92 g/mol | CAS Common Chemistry |
| 508.9180000000002 g/mol | RDKit | |
| 508.918 g/mol | RDKit | |
| 508.909 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CC=2C(=NC=3C=CC(OC)=CC3C2NC(C)CCCN(CC)CC)C1.O | CAS Common Chemistry |
| InChI | InChI=1S/C23H30ClN3O.2ClH.2H2O/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;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RZFNKJVCPDLQQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Quinacrine dihydrochloride dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 103.62 Ų | RDKit |
| LogP | 4.588500000000009 | RDKit |
| 4.5885 | RDKit | |
| Molar Refractivity | 141.13730000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 507.1822250519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 508.92 g/mol. Edit any field — others recompute live.
