ethyl 4-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)phenyl]carbonylamino]butanoate bromide

Systemtic Name: ethyl 4-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)phenyl]carbonylamino]butanoate bromide Openeye Name: ethyl 4-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)benzoyl]amino]butanoate bromide CAS Name: 4-[[oxo-[2-[[1-oxo-5-(1-pyridin-1-iumyl)pentyl]thio]phenyl]methyl]amino]butanoic acid ethyl ester bromide IUPAC Name: ethyl 4-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)benzoyl]amino]butanoate bromide Traditional Name: 4-[[2-(5-pyridin-1-ium-1-ylpentanoylthio)benzoyl]amino]butyric acid ethyl ester bromide Formula: C23H29BrN2O4S MolecularWeight: 509.45636

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H28N2O4S.BrH/c1-2-29-21(26)13-10-15-24-23(28)19-11-4-5-12-20(19)30-22(27)14-6-9-18-25-16-7-3-8-17-25;/h3-5,7-8,11-12,16-17H,2,6,9-10,13-15,18H2,1H3;1H