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

Systemtic Name: ethyl 3-[(3-nitrophenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-nitrobenzoyl)amino]benzoate CAS Name: 3-[[(3-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-nitrobenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-nitrobenzoyl)amino]benzoic acid ethyl ester Formula: C27H29N4O5+ MolecularWeight: 489.54296

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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