methyl 2-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)phenyl]carbonylamino]propanoate bromide

Systemtic Name: methyl 2-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)phenyl]carbonylamino]propanoate bromide Openeye Name: methyl 2-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)benzoyl]amino]propanoate bromide CAS Name: 2-[[oxo-[2-[[1-oxo-5-(1-pyridin-1-iumyl)pentyl]thio]phenyl]methyl]amino]propanoic acid methyl ester bromide IUPAC Name: methyl 2-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)benzoyl]amino]propanoate bromide Traditional Name: 2-[[2-(5-pyridin-1-ium-1-ylpentanoylthio)benzoyl]amino]propionic acid methyl ester bromide Formula: C21H25BrN2O4S MolecularWeight: 481.4032

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OC)NC(=O)C1=CC=CC=C1SC(=O)CCCC[N+]2=CC=CC=C2.[Br-]

Isomeric SMILES

CC(C(=O)OC)NC(=O)C1=CC=CC=C1SC(=O)CCCC[N+]2=CC=CC=C2.[Br-]

InChI

InChI=1S/C21H24N2O4S.BrH/c1-16(21(26)27-2)22-20(25)17-10-4-5-11-18(17)28-19(24)12-6-9-15-23-13-7-3-8-14-23;/h3-5,7-8,10-11,13-14,16H,6,9,12,15H2,1-2H3;1H