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

Systemtic Name: methyl 3-[(4-chloranyl-3-nitro-phenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-chloro-3-nitro-benzoyl)amino]benzoate CAS Name: 3-[[(4-chloro-3-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-chloro-3-nitrobenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-chloro-3-nitro-benzoyl)amino]benzoic acid methyl ester Formula: C26H26ClN4O5+ MolecularWeight: 509.96144

Click to see the large picture

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)Cl)[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)Cl)[N+](=O)[O-]

InChI

InChI=1S/C26H25ClN4O5/c1-36-26(33)20-8-10-23(30-13-11-29(12-14-30)17-18-5-3-2-4-6-18)22(15-20)28-25(32)19-7-9-21(27)24(16-19)31(34)35/h2-10,15-16H,11-14,17H2,1H3,(H,28,32)/p+1