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

Systemtic Name: methyl 4-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-benzoate Openeye Name: methyl 3-nitro-4-[4-(p-tolylmethyl)piperazin-4-ium-1-yl]benzoate CAS Name: 4-[4-[(4-methylphenyl)methyl]-1-piperazin-4-iumyl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-nitrobenzoate Traditional Name: 4-[4-(4-methylbenzyl)piperazin-4-ium-1-yl]-3-nitro-benzoic acid methyl ester Formula: C20H24N3O4+ MolecularWeight: 370.42226

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O4/c1-15-3-5-16(6-4-15)14-21-9-11-22(12-10-21)18-8-7-17(20(24)27-2)13-19(18)23(25)26/h3-8,13H,9-12,14H2,1-2H3/p+1