(7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic 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-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C25H21BrN3O5S+ MolecularWeight: 555.42034

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C(=O)OCC4=CC(=O)[N+]5=C(N4)C=CC(=C5)Br

Isomeric SMILES

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C(=O)OCC4=CC(=O)[N+]5=C(N4)C=CC(=C5)Br

InChI

InChI=1S/C25H20BrN3O5S/c26-20-7-10-23-27-21(13-24(30)29(23)15-20)16-34-25(31)18-5-8-22(9-6-18)35(32,33)28-12-11-17-3-1-2-4-19(17)14-28/h1-10,13,15H,11-12,14,16H2/p+1