S-[2-[[2-oxidanylidene-2-(propan-2-ylamino)ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide

Systemtic Name: S-[2-[[2-oxidanylidene-2-(propan-2-ylamino)ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-[[2-(isopropylamino)-2-oxo-ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[oxo-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]phenyl] ester bromide IUPAC Name: S-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[2-(isopropylamino)-2-keto-ethyl]carbamoyl]phenyl] ester bromide Formula: C22H28BrN3O3S MolecularWeight: 494.44502

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O3S.BrH/c1-17(2)24-20(26)16-23-22(28)18-10-4-5-11-19(18)29-21(27)12-6-9-15-25-13-7-3-8-14-25;/h3-5,7-8,10-11,13-14,17H,6,9,12,15-16H2,1-2H3,(H-,23,24,26,28);1H