(7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate CAS Name: 3-[(4-ethoxyphenyl)sulfonylamino]propanoic 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 3-[(4-ethoxyphenyl)sulfonylamino]propanoate Traditional Name: 3-(p-phenetylsulfonylamino)propionic acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C20H21BrN3O6S+ MolecularWeight: 511.36624

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)OCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Br

Isomeric SMILES

CCOC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)OCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Br

InChI

InChI=1S/C20H20BrN3O6S/c1-2-29-16-4-6-17(7-5-16)31(27,28)22-10-9-20(26)30-13-15-11-19(25)24-12-14(21)3-8-18(24)23-15/h3-8,11-12,22H,2,9-10,13H2,1H3/p+1