Molecule ID: 8288

IUPAC Name: (2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium;dichloride

Description: The molecule is a symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a neurotransmitter agent. It is a quaternary ammonium salt and an organic chloride salt.

SMILES: CC[N+](CC)(CCN=C([O-])C([O-])=NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.Cl.Cl

SELFIES: [C][C][N+1][Branch1][Ring1][C][C][Branch2][Ring2][C][C][C][N][=C][Branch1][C][O-1][C][Branch1][C][O-1][=N][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl].[Cl].[Cl]

InChI: InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H

Molecular Properties:
- Polar Surface Area: 58.2 Ų
- LogP: nan