[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-acetamido-3-methyl-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-acetamido-3-methyl-benzoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-acetamido-3-methyl-benzoate CAS Name: 2-acetamido-3-methylbenzoic 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-acetamido-3-methylbenzoate Traditional Name: 2-acetamido-3-methyl-benzoic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C21H25N4O4+ MolecularWeight: 397.4476

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1NC(=O)C)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CC1=CC=CC(=C1NC(=O)C)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C21H24N4O4/c1-15-6-5-7-17(20(15)23-16(2)26)21(28)29-14-19(27)25-12-10-24(11-13-25)18-8-3-4-9-22-18/h3-9H,10-14H2,1-2H3,(H,23,26)/p+1