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

Systemtic Name: methyl 3-[(3-methyl-4-nitro-phenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C27H29N4O5+ MolecularWeight: 489.54296

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C27H28N4O5/c1-19-16-21(8-10-24(19)31(34)35)26(32)28-23-17-22(27(33)36-2)9-11-25(23)30-14-12-29(13-15-30)18-20-6-4-3-5-7-20/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,32)/p+1