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

Systemtic Name: 3-(2-azanyl-2-oxidanylidene-ethyl)-N-cyclohexyl-4-[(3,4-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-4-ium-1-carboxamide Openeye Name: 3-(2-amino-2-oxo-ethyl)-N-cyclohexyl-4-[(3,4-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-4-ium-1-carboxamide CAS Name: 3-(2-amino-2-oxoethyl)-N-cyclohexyl-4-[(3,4-dimethoxyphenyl)methyl]-4-[2-(1-imidazolyl)-4-pyrimidinyl]-1-piperazin-4-iumcarboxamide IUPAC Name: 3-(2-amino-2-oxoethyl)-N-cyclohexyl-4-[(3,4-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-4-ium-1-carboxamide Traditional Name: 3-(2-amino-2-keto-ethyl)-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)-4-veratryl-piperazin-4-ium-1-carboxamide Formula: C29H39N8O4+ MolecularWeight: 563.67116

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[N+]2(CCN(CC2CC(=O)N)C(=O)NC3CCCCC3)C4=NC(=NC=C4)N5C=CN=C5)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C[N+]2(CCN(CC2CC(=O)N)C(=O)NC3CCCCC3)C4=NC(=NC=C4)N5C=CN=C5)OC

InChI

InChI=1S/C29H38N8O4/c1-40-24-9-8-21(16-25(24)41-2)19-37(27-10-11-32-28(34-27)36-13-12-31-20-36)15-14-35(18-23(37)17-26(30)38)29(39)33-22-6-4-3-5-7-22/h8-13,16,20,22-23H,3-7,14-15,17-19H2,1-2H3,(H2-,30,33,38,39)/p+1