S-[2-[(1-azanyl-1-oxidanylidene-propan-2-yl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate bromide

Systemtic Name: S-[2-[(1-azanyl-1-oxidanylidene-propan-2-yl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate bromide Openeye Name: S-[2-[(2-amino-1-methyl-2-oxo-ethyl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate bromide CAS Name: 4-(1-pyridin-1-iumyl)butanethioic acid S-[2-[[(1-amino-1-oxopropan-2-yl)amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate bromide Traditional Name: 4-pyridin-1-ium-1-ylbutanethioic acid S-[2-[(2-amino-2-keto-1-methyl-ethyl)carbamoyl]phenyl] ester bromide Formula: C19H22BrN3O3S MolecularWeight: 452.36528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21N3O3S.BrH/c1-14(18(20)24)21-19(25)15-8-3-4-9-16(15)26-17(23)10-7-13-22-11-5-2-6-12-22;/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H2-,20,21,24,25);1H