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

Systemtic Name: methyl 3-[(4-nitrophenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate CAS Name: 3-[[(4-nitrophenyl)-oxomethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-nitrobenzoyl)amino]benzoic acid methyl ester Formula: C26H27N4O5+ MolecularWeight: 475.51638

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C26H26N4O5/c1-35-26(32)21-9-12-24(29-15-13-28(14-16-29)18-19-5-3-2-4-6-19)23(17-21)27-25(31)20-7-10-22(11-8-20)30(33)34/h2-12,17H,13-16,18H2,1H3,(H,27,31)/p+1