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

Systemtic Name: butyl 2-(2-azanyl-2-oxidanylidene-ethyl)-1-[(3,4-dimethoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-1-ium-1-carboxylate Openeye Name: butyl 2-(2-amino-2-oxo-ethyl)-1-[(3,4-dimethoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-1-ium-1-carboxylate CAS Name: 2-(2-amino-2-oxoethyl)-1-[(3,4-dimethoxyphenyl)methyl]-4-[2-(1-imidazolyl)-6-methyl-4-pyrimidinyl]-1-piperazin-1-iumcarboxylic acid butyl ester IUPAC Name: butyl 2-(2-amino-2-oxoethyl)-1-[(3,4-dimethoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-1-ium-1-carboxylate Traditional Name: 2-(2-amino-2-keto-ethyl)-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-veratryl-piperazin-1-ium-1-carboxylic acid butyl ester Formula: C28H38N7O5+ MolecularWeight: 552.64522

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)[N+]1(CCN(CC1CC(=O)N)C2=NC(=NC(=C2)C)N3C=CN=C3)CC4=CC(=C(C=C4)OC)OC

Isomeric SMILES

CCCCOC(=O)[N+]1(CCN(CC1CC(=O)N)C2=NC(=NC(=C2)C)N3C=CN=C3)CC4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C28H37N7O5/c1-5-6-13-40-28(37)35(18-21-7-8-23(38-3)24(15-21)39-4)12-11-33(17-22(35)16-25(29)36)26-14-20(2)31-27(32-26)34-10-9-30-19-34/h7-10,14-15,19,22H,5-6,11-13,16-18H2,1-4H3,(H-,29,36)/p+1