(7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (2S)-2-benzamido-3-methyl-butanoate

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (2S)-2-benzamido-3-methyl-butanoate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (2S)-2-benzamido-3-methyl-butanoate CAS Name: (2S)-2-benzamido-3-methylbutanoic acid (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate Traditional Name: (2S)-2-benzamido-3-methyl-butyric acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C21H21BrN3O4+ MolecularWeight: 459.31314

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OCC1=CC(=O)[N+]2=C(N1)C=CC(=C2)Br)NC(=O)C3=CC=CC=C3

Isomeric SMILES

CC(C)[C@@H](C(=O)OCC1=CC(=O)[N+]2=C(N1)C=CC(=C2)Br)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H20BrN3O4/c1-13(2)19(24-20(27)14-6-4-3-5-7-14)21(28)29-12-16-10-18(26)25-11-15(22)8-9-17(25)23-16/h3-11,13,19H,12H2,1-2H3,(H,24,27)/p+1/t19-/m0/s1