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

Systemtic Name: methyl 3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]benzoate CAS Name: 3-[[4-(4-nitrophenyl)-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]benzoate Traditional Name: 3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C19H22N3O4+ MolecularWeight: 356.39568

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21N3O4/c1-26-19(23)16-4-2-3-15(13-16)14-20-9-11-21(12-10-20)17-5-7-18(8-6-17)22(24)25/h2-8,13H,9-12,14H2,1H3/p+1