3-(2-azanyl-2-oxidanylidene-ethyl)-4-[(3-chloranyl-4-methoxy-phenyl)methyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-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-ylpyrimidin-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-ylpyrimidin-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)-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-ylpyrimidin-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-ylpyrimidin-4-yl)piperazin-4-ium-1-carboxamide Formula: C28H36ClN8O3+ MolecularWeight: 568.09024

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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)Cl

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)Cl

InChI

InChI=1S/C28H35ClN8O3/c1-40-24-8-7-20(15-23(24)29)18-37(26-9-10-32-27(34-26)36-12-11-31-19-36)14-13-35(17-22(37)16-25(30)38)28(39)33-21-5-3-2-4-6-21/h7-12,15,19,21-22H,2-6,13-14,16-18H2,1H3,(H2-,30,33,38,39)/p+1