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

Systemtic Name: S-[2-[[2-(butylamino)-2-oxidanylidene-ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-[[2-(butylamino)-2-oxo-ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[[2-(butylamino)-2-oxoethyl]amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[[2-(butylamino)-2-oxoethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[2-(butylamino)-2-keto-ethyl]carbamoyl]phenyl] ester bromide Formula: C23H30BrN3O3S MolecularWeight: 508.4716

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H29N3O3S.BrH/c1-2-3-14-24-21(27)18-25-23(29)19-11-5-6-12-20(19)30-22(28)13-7-10-17-26-15-8-4-9-16-26;/h4-6,8-9,11-12,15-16H,2-3,7,10,13-14,17-18H2,1H3,(H-,24,25,27,29);1H