methyl 4-[[1-(5-carbamimidoylpyridin-2-yl)-4-(phenylmethyl)piperazin-1-ium-1-yl]carbonylamino]cyclohexane-1-carboxylate

Systemtic Name: methyl 4-[[1-(5-carbamimidoylpyridin-2-yl)-4-(phenylmethyl)piperazin-1-ium-1-yl]carbonylamino]cyclohexane-1-carboxylate Openeye Name: methyl 4-[[4-benzyl-1-(5-carbamimidoyl-2-pyridyl)piperazin-1-ium-1-carbonyl]amino]cyclohexanecarboxylate CAS Name: 4-[[[1-(5-carbamimidoyl-2-pyridinyl)-4-(phenylmethyl)-1-piperazin-1-iumyl]-oxomethyl]amino]-1-cyclohexanecarboxylic acid methyl ester IUPAC Name: methyl 4-[[4-benzyl-1-(5-carbamimidoylpyridin-2-yl)piperazin-1-ium-1-carbonyl]amino]cyclohexane-1-carboxylate Traditional Name: 4-[[1-(5-amidino-2-pyridyl)-4-benzyl-piperazin-1-ium-1-carbonyl]amino]cyclohexanecarboxylic acid methyl ester Formula: C26H35N6O3+ MolecularWeight: 479.5945

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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=NC=C(C=C4)C(=N)N

Isomeric SMILES

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

InChI

InChI=1S/C26H34N6O3/c1-35-25(33)20-7-10-22(11-8-20)30-26(34)32(23-12-9-21(17-29-23)24(27)28)15-13-31(14-16-32)18-19-5-3-2-4-6-19/h2-6,9,12,17,20,22H,7-8,10-11,13-16,18H2,1H3,(H3-,27,28,30,34)/p+1