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

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-tert-butylbenzoate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-tert-butylbenzoate CAS Name: 4-tert-butylbenzoic 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 4-tert-butylbenzoate Traditional Name: 4-tert-butylbenzoic acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C20H20BrN2O3+ MolecularWeight: 416.2884

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)OCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Br

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)OCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Br

InChI

InChI=1S/C20H19BrN2O3/c1-20(2,3)14-6-4-13(5-7-14)19(25)26-12-16-10-18(24)23-11-15(21)8-9-17(23)22-16/h4-11H,12H2,1-3H3/p+1