methyl 3-(2-azanyl-2-oxidanylidene-ethyl)-4-ethyl-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxylate

Systemtic Name: methyl 3-(2-azanyl-2-oxidanylidene-ethyl)-4-ethyl-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxylate Openeye Name: methyl 3-(2-amino-2-oxo-ethyl)-4-ethyl-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxylate CAS Name: 3-(2-amino-2-oxoethyl)-4-ethyl-4-[2-(1-imidazolyl)-6-methyl-4-pyrimidinyl]-1-piperazin-4-iumcarboxylic acid methyl ester IUPAC Name: methyl 3-(2-amino-2-oxoethyl)-4-ethyl-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-4-ium-1-carboxylate Traditional Name: 3-(2-amino-2-keto-ethyl)-4-ethyl-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxylic acid methyl ester Formula: C18H26N7O3+ MolecularWeight: 388.44414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N7O3/c1-4-25(8-7-23(18(27)28-3)11-14(25)10-15(19)26)16-9-13(2)21-17(22-16)24-6-5-20-12-24/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3,(H-,19,26)/p+1