[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2,5-dimethyl-1-(p-tolyl)pyrrole-3-carboxylate CAS Name: 2,5-dimethyl-1-(4-methylphenyl)-3-pyrrolecarboxylic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate Traditional Name: 2,5-dimethyl-1-(p-tolyl)pyrrole-3-carboxylic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C25H29N4O3+ MolecularWeight: 433.52276

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)C

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)C

InChI

InChI=1S/C25H28N4O3/c1-18-7-9-21(10-8-18)29-19(2)16-22(20(29)3)25(31)32-17-24(30)28-14-12-27(13-15-28)23-6-4-5-11-26-23/h4-11,16H,12-15,17H2,1-3H3/p+1