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

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-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-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C19H21N4O7S+ MolecularWeight: 449.45764

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)[N+](=O)[O-]

InChI

InChI=1S/C19H20N4O7S/c1-31(28,29)16-6-5-14(12-15(16)23(26)27)19(25)30-13-18(24)22-10-8-21(9-11-22)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3/p+1