methyl 4-[[1-(4-carbamimidoylphenyl)-4-(phenylmethyl)piperazin-1-ium-1-yl]carbonylamino]cyclohexane-1-carboxylate

Systemtic Name: methyl 4-[[1-(4-carbamimidoylphenyl)-4-(phenylmethyl)piperazin-1-ium-1-yl]carbonylamino]cyclohexane-1-carboxylate Openeye Name: methyl 4-[[4-benzyl-1-(4-carbamimidoylphenyl)piperazin-1-ium-1-carbonyl]amino]cyclohexanecarboxylate CAS Name: 4-[[[1-(4-carbamimidoylphenyl)-4-(phenylmethyl)-1-piperazin-1-iumyl]-oxomethyl]amino]-1-cyclohexanecarboxylic acid methyl ester IUPAC Name: methyl 4-[[4-benzyl-1-(4-carbamimidoylphenyl)piperazin-1-ium-1-carbonyl]amino]cyclohexane-1-carboxylate Traditional Name: 4-[[1-(4-amidinophenyl)-4-benzyl-piperazin-1-ium-1-carbonyl]amino]cyclohexanecarboxylic acid methyl ester Formula: C27H36N5O3+ MolecularWeight: 478.60644

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCC(CC1)NC(=O)[N+]2(CCN(CC2)CC3=CC=CC=C3)C4=CC=C(C=C4)C(=N)N

Isomeric SMILES

COC(=O)C1CCC(CC1)NC(=O)[N+]2(CCN(CC2)CC3=CC=CC=C3)C4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C27H35N5O3/c1-35-26(33)22-7-11-23(12-8-22)30-27(34)32(24-13-9-21(10-14-24)25(28)29)17-15-31(16-18-32)19-20-5-3-2-4-6-20/h2-6,9-10,13-14,22-23H,7-8,11-12,15-19H2,1H3,(H3-,28,29,30,34)/p+1