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

Systemtic Name: 3-(2-azanyl-2-oxidanylidene-ethyl)-4-(6-chloranyl-2-imidazol-1-yl-pyrimidin-4-yl)-4-[(3,4-dimethoxyphenyl)methyl]-N-phenyl-piperazin-4-ium-1-carboxamide Openeye Name: 3-(2-amino-2-oxo-ethyl)-4-(6-chloro-2-imidazol-1-yl-pyrimidin-4-yl)-4-[(3,4-dimethoxyphenyl)methyl]-N-phenyl-piperazin-4-ium-1-carboxamide CAS Name: 3-(2-amino-2-oxoethyl)-4-[6-chloro-2-(1-imidazolyl)-4-pyrimidinyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-phenyl-1-piperazin-4-iumcarboxamide IUPAC Name: 3-(2-amino-2-oxoethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3,4-dimethoxyphenyl)methyl]-N-phenylpiperazin-4-ium-1-carboxamide Traditional Name: 3-(2-amino-2-keto-ethyl)-4-(6-chloro-2-imidazol-1-yl-pyrimidin-4-yl)-N-phenyl-4-veratryl-piperazin-4-ium-1-carboxamide Formula: C29H32ClN8O4+ MolecularWeight: 592.06858

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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)NC3=CC=CC=C3)C4=CC(=NC(=N4)N5C=CN=C5)Cl)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C[N+]2(CCN(CC2CC(=O)N)C(=O)NC3=CC=CC=C3)C4=CC(=NC(=N4)N5C=CN=C5)Cl)OC

InChI

InChI=1S/C29H31ClN8O4/c1-41-23-9-8-20(14-24(23)42-2)18-38(27-16-25(30)34-28(35-27)37-11-10-32-19-37)13-12-36(17-22(38)15-26(31)39)29(40)33-21-6-4-3-5-7-21/h3-11,14,16,19,22H,12-13,15,17-18H2,1-2H3,(H2-,31,33,39,40)/p+1