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

Systemtic Name: 3-(2-azanyl-2-oxidanylidene-ethyl)-4-[(4-ethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenyl-piperazin-4-ium-1-carboxamide Openeye Name: 3-(2-amino-2-oxo-ethyl)-4-[(4-ethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenyl-piperazin-4-ium-1-carboxamide CAS Name: 3-(2-amino-2-oxoethyl)-4-[(4-ethoxyphenyl)methyl]-4-[2-(1-imidazolyl)-4-pyrimidinyl]-N-phenyl-1-piperazin-4-iumcarboxamide IUPAC Name: 3-(2-amino-2-oxoethyl)-4-[(4-ethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazin-4-ium-1-carboxamide Traditional Name: 3-(2-amino-2-keto-ethyl)-4-(4-ethoxybenzyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenyl-piperazin-4-ium-1-carboxamide Formula: C29H33N8O3+ MolecularWeight: 541.62412

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C[N+]2(CCN(CC2CC(=O)N)C(=O)NC3=CC=CC=C3)C4=NC(=NC=C4)N5C=CN=C5

Isomeric SMILES

CCOC1=CC=C(C=C1)C[N+]2(CCN(CC2CC(=O)N)C(=O)NC3=CC=CC=C3)C4=NC(=NC=C4)N5C=CN=C5

InChI

InChI=1S/C29H32N8O3/c1-2-40-25-10-8-22(9-11-25)20-37(27-12-13-32-28(34-27)36-15-14-31-21-36)17-16-35(19-24(37)18-26(30)38)29(39)33-23-6-4-3-5-7-23/h3-15,21,24H,2,16-20H2,1H3,(H2-,30,33,38,39)/p+1