S-[2-[(1-azanyl-1-oxidanylidene-butan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide

Systemtic Name: S-[2-[(1-azanyl-1-oxidanylidene-butan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-(1-carbamoylpropylcarbamoyl)phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[(1-amino-1-oxobutan-2-yl)amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[(1-amino-1-oxobutan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-(1-carbamoylpropylcarbamoyl)phenyl] ester bromide Formula: C21H26BrN3O3S MolecularWeight: 480.41844

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O3S.BrH/c1-2-17(20(22)26)23-21(27)16-10-4-5-11-18(16)28-19(25)12-6-9-15-24-13-7-3-8-14-24;/h3-5,7-8,10-11,13-14,17H,2,6,9,12,15H2,1H3,(H2-,22,23,26,27);1H