S-[2-[(1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide

Systemtic Name: S-[2-[(1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-[(1-carbamoyl-2-methyl-propyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[(1-amino-3-methyl-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-carbamoyl-2-methyl-propyl)carbamoyl]phenyl] ester bromide Formula: C22H28BrN3O3S MolecularWeight: 494.44502

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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