methyl 4-[4-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzoate

Systemtic Name: methyl 4-[4-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzoate Openeye Name: methyl 3-nitro-4-[4-[2-oxo-2-(p-tolyl)ethyl]piperazin-4-ium-1-yl]benzoate CAS Name: 4-[4-[2-(4-methylphenyl)-2-oxoethyl]-1-piperazin-4-iumyl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[4-[2-(4-methylphenyl)-2-oxoethyl]piperazin-4-ium-1-yl]-3-nitrobenzoate Traditional Name: 4-[4-[2-keto-2-(p-tolyl)ethyl]piperazin-4-ium-1-yl]-3-nitro-benzoic acid methyl ester Formula: C21H24N3O5+ MolecularWeight: 398.43236

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c1-15-3-5-16(6-4-15)20(25)14-22-9-11-23(12-10-22)18-8-7-17(21(26)29-2)13-19(18)24(27)28/h3-8,13H,9-12,14H2,1-2H3/p+1