2-[(7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]benzoic acid

Systemtic Name: 2-[(7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]benzoic acid Openeye Name: 2-[(7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]benzoic acid CAS Name: 2-[(7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylthio]benzoic acid IUPAC Name: 2-[(7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]benzoic acid Traditional Name: 2-[(7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylthio]benzoic acid Formula: C16H12BrN2O3S+ MolecularWeight: 392.24708

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)O)SCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Br

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)O)SCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Br

InChI

InChI=1S/C16H11BrN2O3S/c17-10-5-6-14-18-11(7-15(20)19(14)8-10)9-23-13-4-2-1-3-12(13)16(21)22/h1-8H,9H2,(H,21,22)/p+1