3-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)phenyl]carbonylamino]propanoic acid bromide

Systemtic Name: 3-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)phenyl]carbonylamino]propanoic acid bromide Openeye Name: 3-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)benzoyl]amino]propanoic acid bromide CAS Name: 3-[[oxo-[2-[[1-oxo-5-(1-pyridin-1-iumyl)pentyl]thio]phenyl]methyl]amino]propanoic acid bromide IUPAC Name: 3-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)benzoyl]amino]propanoic acid bromide Traditional Name: 3-[[2-(5-pyridin-1-ium-1-ylpentanoylthio)benzoyl]amino]propionic acid bromide Formula: C20H23BrN2O4S MolecularWeight: 467.37662

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NCCC(=O)O.[Br-]

Isomeric SMILES

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NCCC(=O)O.[Br-]

InChI

InChI=1S/C20H22N2O4S.BrH/c23-18(24)11-12-21-20(26)16-8-2-3-9-17(16)27-19(25)10-4-7-15-22-13-5-1-6-14-22;/h1-3,5-6,8-9,13-14H,4,7,10-12,15H2,(H-,21,23,24,26);1H