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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)N2C=CN=C2)[N+]3(CCN(CC3CC(=O)N)C(=O)OC(C)(C)C)CC4=CC(=C(C=C4)OC)OC

Isomeric SMILES

CC1=CC(=NC(=N1)N2C=CN=C2)[N+]3(CCN(CC3CC(=O)N)C(=O)OC(C)(C)C)CC4=CC(=C(C=C4)OC)OC

InChI

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