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

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonyl-benzoate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonyl-benzoate CAS Name: 4-methoxy-3-(1-pyrrolidinylsulfonyl)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-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 4-methoxy-3-pyrrolidinosulfonyl-benzoic acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C21H21BrN3O6S+ MolecularWeight: 523.37694

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Br)S(=O)(=O)N4CCCC4

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Br)S(=O)(=O)N4CCCC4

InChI

InChI=1S/C21H20BrN3O6S/c1-30-17-6-4-14(10-18(17)32(28,29)24-8-2-3-9-24)21(27)31-13-16-11-20(26)25-12-15(22)5-7-19(25)23-16/h4-7,10-12H,2-3,8-9,13H2,1H3/p+1