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

Systemtic Name: 3-methyl-2-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)phenyl]carbonylamino]pentanoic acid bromide Openeye Name: 3-methyl-2-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)benzoyl]amino]pentanoic acid bromide CAS Name: 3-methyl-2-[[oxo-[2-[[1-oxo-5-(1-pyridin-1-iumyl)pentyl]thio]phenyl]methyl]amino]pentanoic acid bromide IUPAC Name: 3-methyl-2-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)benzoyl]amino]pentanoic acid bromide Traditional Name: 3-methyl-2-[[2-(5-pyridin-1-ium-1-ylpentanoylthio)benzoyl]amino]valeric acid bromide Formula: C23H29BrN2O4S MolecularWeight: 509.45636

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H28N2O4S.BrH/c1-3-17(2)21(23(28)29)24-22(27)18-11-5-6-12-19(18)30-20(26)13-7-10-16-25-14-8-4-9-15-25;/h4-6,8-9,11-12,14-15,17,21H,3,7,10,13,16H2,1-2H3,(H-,24,27,28,29);1H