2-(2-azanyl-2-oxidanylidene-ethyl)-1-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-ium-1-carboxamide

Systemtic Name: 2-(2-azanyl-2-oxidanylidene-ethyl)-1-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-ium-1-carboxamide Openeye Name: 2-(2-amino-2-oxo-ethyl)-1-[2-(3-chloro-4-methoxy-phenyl)ethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-ium-1-carboxamide CAS Name: 2-(2-amino-2-oxoethyl)-1-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-cyclohexyl-4-[2-(1-imidazolyl)-4-pyrimidinyl]-1-piperazin-1-iumcarboxamide IUPAC Name: 2-(2-amino-2-oxoethyl)-1-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-ium-1-carboxamide Traditional Name: 2-(2-amino-2-keto-ethyl)-1-[2-(3-chloro-4-methoxy-phenyl)ethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-ium-1-carboxamide Formula: C29H38ClN8O3+ MolecularWeight: 582.11682

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CC[N+]2(CCN(CC2CC(=O)N)C3=NC(=NC=C3)N4C=CN=C4)C(=O)NC5CCCCC5)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)CC[N+]2(CCN(CC2CC(=O)N)C3=NC(=NC=C3)N4C=CN=C4)C(=O)NC5CCCCC5)Cl

InChI

InChI=1S/C29H37ClN8O3/c1-41-25-8-7-21(17-24(25)30)10-15-38(29(40)34-22-5-3-2-4-6-22)16-14-36(19-23(38)18-26(31)39)27-9-11-33-28(35-27)37-13-12-32-20-37/h7-9,11-13,17,20,22-23H,2-6,10,14-16,18-19H2,1H3,(H2-,31,34,39,40)/p+1