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

Systemtic Name: methyl 4-[[4-(4-carbamimidoylphenyl)-1-(phenylmethyl)piperidin-1-ium-1-yl]carbonylamino]cyclohexane-1-carboxylate Openeye Name: methyl 4-[[1-benzyl-4-(4-carbamimidoylphenyl)piperidin-1-ium-1-carbonyl]amino]cyclohexanecarboxylate CAS Name: 4-[[[4-(4-carbamimidoylphenyl)-1-(phenylmethyl)-1-piperidin-1-iumyl]-oxomethyl]amino]-1-cyclohexanecarboxylic acid methyl ester IUPAC Name: methyl 4-[[1-benzyl-4-(4-carbamimidoylphenyl)piperidin-1-ium-1-carbonyl]amino]cyclohexane-1-carboxylate Traditional Name: 4-[[4-(4-amidinophenyl)-1-benzyl-piperidin-1-ium-1-carbonyl]amino]cyclohexanecarboxylic acid methyl ester Formula: C28H37N4O3+ MolecularWeight: 477.61838

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCC(CC1)NC(=O)[N+]2(CCC(CC2)C3=CC=C(C=C3)C(=N)N)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1CCC(CC1)NC(=O)[N+]2(CCC(CC2)C3=CC=C(C=C3)C(=N)N)CC4=CC=CC=C4

InChI

InChI=1S/C28H36N4O3/c1-35-27(33)24-11-13-25(14-12-24)31-28(34)32(19-20-5-3-2-4-6-20)17-15-22(16-18-32)21-7-9-23(10-8-21)26(29)30/h2-10,22,24-25H,11-19H2,1H3,(H3-,29,30,31,34)/p+1