3-(2-azanyl-2-oxidanylidene-ethyl)-N-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxamide

Systemtic Name: 3-(2-azanyl-2-oxidanylidene-ethyl)-N-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxamide Openeye Name: 3-(2-amino-2-oxo-ethyl)-N-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxamide CAS Name: 3-(2-amino-2-oxoethyl)-N-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(1-imidazolyl)-6-methyl-4-pyrimidinyl]-1-piperazin-4-iumcarboxamide IUPAC Name: 3-(2-amino-2-oxoethyl)-N-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-4-ium-1-carboxamide Traditional Name: 3-(2-amino-2-keto-ethyl)-N-(3,4-dichlorophenyl)-4-homoveratryl-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxamide Formula: C31H35Cl2N8O4+ MolecularWeight: 654.5668

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)N2C=CN=C2)[N+]3(CCN(CC3CC(=O)N)C(=O)NC4=CC(=C(C=C4)Cl)Cl)CCC5=CC(=C(C=C5)OC)OC

Isomeric SMILES

CC1=CC(=NC(=N1)N2C=CN=C2)[N+]3(CCN(CC3CC(=O)N)C(=O)NC4=CC(=C(C=C4)Cl)Cl)CCC5=CC(=C(C=C5)OC)OC

InChI

InChI=1S/C31H34Cl2N8O4/c1-20-14-29(38-30(36-20)40-10-9-35-19-40)41(12-8-21-4-7-26(44-2)27(15-21)45-3)13-11-39(18-23(41)17-28(34)42)31(43)37-22-5-6-24(32)25(33)16-22/h4-7,9-10,14-16,19,23H,8,11-13,17-18H2,1-3H3,(H2-,34,37,42,43)/p+1