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Quinacrine
Also known as: Schembl15061349
Molecular Formula
C23H32Cl3N3O
Molecular Weight
472.9  g/mol
InChI Key
UDKVBVICMUEIKS-UHFFFAOYSA-N

1 2D Structure

Quinacrine

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[(6-chloro-2-methoxyacridin-9-yl)azaniumyl]pentyl-diethylazanium;dichloride
2.1.2 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
2.1.3 InChI Key
UDKVBVICMUEIKS-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC[NH+](CC)CCCC(C)[NH2+]C1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.[Cl-].[Cl-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl15061349

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 472.9 g/mol
Molecular Formula C23H32Cl3N3O
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass471.161096 g/mol
Monoisotopic Mass471.161096 g/mol
Topological Polar Surface Area43.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity461
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
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