ethyl 3-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)phenyl]carbonylamino]propanoate bromide

Systemtic Name: ethyl 3-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)phenyl]carbonylamino]propanoate bromide Openeye Name: ethyl 3-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)benzoyl]amino]propanoate bromide CAS Name: 3-[[oxo-[2-[[1-oxo-5-(1-pyridin-1-iumyl)pentyl]thio]phenyl]methyl]amino]propanoic acid ethyl ester bromide IUPAC Name: ethyl 3-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)benzoyl]amino]propanoate bromide Traditional Name: 3-[[2-(5-pyridin-1-ium-1-ylpentanoylthio)benzoyl]amino]propionic acid ethyl ester bromide Formula: C22H27BrN2O4S MolecularWeight: 495.42978

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCNC(=O)C1=CC=CC=C1SC(=O)CCCC[N+]2=CC=CC=C2.[Br-]

Isomeric SMILES

CCOC(=O)CCNC(=O)C1=CC=CC=C1SC(=O)CCCC[N+]2=CC=CC=C2.[Br-]

InChI

InChI=1S/C22H26N2O4S.BrH/c1-2-28-20(25)13-14-23-22(27)18-10-4-5-11-19(18)29-21(26)12-6-9-17-24-15-7-3-8-16-24;/h3-5,7-8,10-11,15-16H,2,6,9,12-14,17H2,1H3;1H