[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic 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] 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C25H25N4O5S+ MolecularWeight: 493.5548

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)[N+](=O)[O-]

InChI

InChI=1S/C25H24N4O5S/c1-18-5-8-20(9-6-18)35-22-10-7-19(16-21(22)29(32)33)25(31)34-17-24(30)28-14-12-27(13-15-28)23-4-2-3-11-26-23/h2-11,16H,12-15,17H2,1H3/p+1