(2R)-2-[(4-cyano-1-oxidanylidene-5,5a-dihydropyrido[1,2-a]benzimidazol-10-ium-3-yl)methylsulfanyl]propanoate

Systemtic Name: (2R)-2-[(4-cyano-1-oxidanylidene-5,5a-dihydropyrido[1,2-a]benzimidazol-10-ium-3-yl)methylsulfanyl]propanoate Openeye Name: (2R)-2-[(4-cyano-1-oxo-5,5a-dihydropyrido[1,2-a]benzimidazol-10-ium-3-yl)methylsulfanyl]propanoate CAS Name: (2R)-2-[(4-cyano-1-oxo-5,5a-dihydropyrido[1,2-a]benzimidazol-10-ium-3-yl)methylthio]propanoate IUPAC Name: (2R)-2-[(4-cyano-1-oxo-5,5a-dihydropyrido[1,2-a]benzimidazol-10-ium-3-yl)methylsulfanyl]propanoate Traditional Name: (2R)-2-[(4-cyano-1-keto-5,5a-dihydropyrido[1,2-a]benzimidazol-10-ium-3-yl)methylthio]propionate Formula: C16H13N3O3S MolecularWeight: 327.35772

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)[O-])SCC1=CC(=O)[N+]2=C3C=CC=CC3NC2=C1C#N

Isomeric SMILES

C[C@H](C(=O)[O-])SCC1=CC(=O)[N+]2=C3C=CC=CC3NC2=C1C#N

InChI

InChI=1S/C16H13N3O3S/c1-9(16(21)22)23-8-10-6-14(20)19-13-5-3-2-4-12(13)18-15(19)11(10)7-17/h2-6,9,12H,8H2,1H3,(H-,18,20,21,22)/t9-,12?/m1/s1