methyl 3-[2-(4-nitrophenoxy)ethanoylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: methyl 3-[2-(4-nitrophenoxy)ethanoylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[[2-(4-nitrophenoxy)acetyl]amino]benzoate CAS Name: 3-[[2-(4-nitrophenoxy)-1-oxoethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[[2-(4-nitrophenoxy)acetyl]amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[[2-(4-nitrophenoxy)acetyl]amino]benzoic acid methyl ester Formula: C27H29N4O6+ MolecularWeight: 505.54236

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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)COC4=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)COC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C27H28N4O6/c1-36-27(33)21-7-12-25(30-15-13-29(14-16-30)18-20-5-3-2-4-6-20)24(17-21)28-26(32)19-37-23-10-8-22(9-11-23)31(34)35/h2-12,17H,13-16,18-19H2,1H3,(H,28,32)/p+1