ethyl 3-[(3-methyl-4-nitro-phenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: ethyl 3-[(3-methyl-4-nitro-phenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-methyl-4-nitro-benzoyl)amino]benzoate CAS Name: 3-[[(3-methyl-4-nitrophenyl)-oxomethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-methyl-4-nitro-benzoyl)amino]benzoic acid ethyl ester Formula: C28H31N4O5+ MolecularWeight: 503.56954

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H30N4O5/c1-3-37-28(34)23-10-12-26(31-15-13-30(14-16-31)19-21-7-5-4-6-8-21)24(18-23)29-27(33)22-9-11-25(32(35)36)20(2)17-22/h4-12,17-18H,3,13-16,19H2,1-2H3,(H,29,33)/p+1