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

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (2R)-1-(p-tolylsulfonyl)pyrrolidine-2-carboxylate CAS Name: (2R)-1-(4-methylphenyl)sulfonyl-2-pyrrolidinecarboxylic 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 (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate Traditional Name: (2R)-1-tosylpyrrolidine-2-carboxylic acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C21H21BrN3O5S+ MolecularWeight: 507.37754

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Br

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Br

InChI

InChI=1S/C21H20BrN3O5S/c1-14-4-7-17(8-5-14)31(28,29)25-10-2-3-18(25)21(27)30-13-16-11-20(26)24-12-15(22)6-9-19(24)23-16/h4-9,11-12,18H,2-3,10,13H2,1H3/p+1/t18-/m1/s1