3-(2-azanyl-2-oxidanylidene-ethyl)-4-[(3-chloranyl-4-methoxy-phenyl)methyl]-N-cyclohexyl-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxamide

Systemtic Name: 3-(2-azanyl-2-oxidanylidene-ethyl)-4-[(3-chloranyl-4-methoxy-phenyl)methyl]-N-cyclohexyl-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxamide Openeye Name: 3-(2-amino-2-oxo-ethyl)-4-[(3-chloro-4-methoxy-phenyl)methyl]-N-cyclohexyl-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxamide CAS Name: 3-(2-amino-2-oxoethyl)-4-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclohexyl-4-[2-(1-imidazolyl)-6-methyl-4-pyrimidinyl]-1-piperazin-4-iumcarboxamide IUPAC Name: 3-(2-amino-2-oxoethyl)-4-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclohexyl-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-4-ium-1-carboxamide Traditional Name: 3-(2-amino-2-keto-ethyl)-4-(3-chloro-4-methoxy-benzyl)-N-cyclohexyl-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxamide Formula: C29H38ClN8O3+ MolecularWeight: 582.11682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)N2C=CN=C2)[N+]3(CCN(CC3CC(=O)N)C(=O)NC4CCCCC4)CC5=CC(=C(C=C5)OC)Cl

Isomeric SMILES

CC1=CC(=NC(=N1)N2C=CN=C2)[N+]3(CCN(CC3CC(=O)N)C(=O)NC4CCCCC4)CC5=CC(=C(C=C5)OC)Cl

InChI

InChI=1S/C29H37ClN8O3/c1-20-14-27(35-28(33-20)37-11-10-32-19-37)38(18-21-8-9-25(41-2)24(30)15-21)13-12-36(17-23(38)16-26(31)39)29(40)34-22-6-4-3-5-7-22/h8-11,14-15,19,22-23H,3-7,12-13,16-18H2,1-2H3,(H2-,31,34,39,40)/p+1