propan-2-yl 4-[[1-(4-carbamimidoylphenyl)-4-(phenylmethyl)piperazin-1-ium-1-yl]carbonylamino]cyclohexane-1-carboxylate

Systemtic Name: propan-2-yl 4-[[1-(4-carbamimidoylphenyl)-4-(phenylmethyl)piperazin-1-ium-1-yl]carbonylamino]cyclohexane-1-carboxylate Openeye Name: isopropyl 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 propan-2-yl ester IUPAC Name: propan-2-yl 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 isopropyl ester Formula: C29H40N5O3+ MolecularWeight: 506.6596

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H39N5O3/c1-21(2)37-28(35)24-8-12-25(13-9-24)32-29(36)34(26-14-10-23(11-15-26)27(30)31)18-16-33(17-19-34)20-22-6-4-3-5-7-22/h3-7,10-11,14-15,21,24-25H,8-9,12-13,16-20H2,1-2H3,(H3-,30,31,32,36)/p+1