Molecule ID: 5965

IUPAC Name: trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium;dibromide

Description: The molecule is the methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a quaternary ammonium salt, a bromide salt and a carbamate ester. It contains a demarcarium.

SMILES: CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-]

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

InChI: InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2

Molecular Properties:
- Polar Surface Area: 59.1 Ų
- LogP: nan