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CHEMISTRY
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Chemistry

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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 Formula	C₂₃H₃₂Cl₃N₃O
Molecular Weight	472.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	471.161096 g/mol
Monoisotopic Mass	471.161096 g/mol
Topological Polar Surface Area	43.2 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	461
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3