(7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl adamantane-1-carboxylate

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl adamantane-1-carboxylate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic 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 adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C20H22BrN2O3+ MolecularWeight: 418.30428

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)OCC4=CC(=O)[N+]5=C(N4)C=CC(=C5)Br

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)OCC4=CC(=O)[N+]5=C(N4)C=CC(=C5)Br

InChI

InChI=1S/C20H21BrN2O3/c21-15-1-2-17-22-16(6-18(24)23(17)10-15)11-26-19(25)20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,10,12-14H,3-5,7-9,11H2/p+1