butan-2-yl 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: butan-2-yl 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: sec-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 butan-2-yl ester IUPAC Name: butan-2-yl 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 sec-butyl ester Formula: C28H38N7O5+ MolecularWeight: 552.64522

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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