[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(p-tolyl)quinoline-4-carboxylate CAS Name: 2-(4-methylphenyl)-4-quinolinecarboxylic 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-(4-methylphenyl)quinoline-4-carboxylate Traditional Name: 2-(p-tolyl)cinchoninic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C28H27N4O3+ MolecularWeight: 467.53898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)N4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)N4CCN(CC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C28H26N4O3/c1-20-9-11-21(12-10-20)25-18-23(22-6-2-3-7-24(22)30-25)28(34)35-19-27(33)32-16-14-31(15-17-32)26-8-4-5-13-29-26/h2-13,18H,14-17,19H2,1H3/p+1