Molecule ID: 104809

IUPAC Name: N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;dihydrochloride

Description: The molecule is a hydrochloride salt resulting from the reaction of acridine half-mustard with 2 mol eq. of hydrogen chloride. It has a role as a mutagen. It contains an acridine half-mustard(2+).

SMILES: COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCNCCCl)c2c1.Cl.Cl

SELFIES: [C][O][C][=C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][=Branch2][=N][C][C][C][N][C][C][Cl][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1].[Cl].[Cl]

InChI: InChI=1S/C19H21Cl2N3O.2ClH/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17;;/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24);2*1H

Molecular Properties:
- Polar Surface Area: 46.2 Ų
- LogP: nan