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

Systemtic Name: S-[2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate bromide Openeye Name: S-[2-[(2-amino-2-oxo-ethyl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate bromide CAS Name: 4-(1-pyridin-1-iumyl)butanethioic acid S-[2-[[(2-amino-2-oxoethyl)amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate bromide Traditional Name: 4-pyridin-1-ium-1-ylbutanethioic acid S-[2-[(2-amino-2-keto-ethyl)carbamoyl]phenyl] ester bromide Formula: C18H20BrN3O3S MolecularWeight: 438.3387

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CCCC(=O)SC2=CC=CC=C2C(=O)NCC(=O)N.[Br-]

Isomeric SMILES

C1=CC=[N+](C=C1)CCCC(=O)SC2=CC=CC=C2C(=O)NCC(=O)N.[Br-]

InChI

InChI=1S/C18H19N3O3S.BrH/c19-16(22)13-20-18(24)14-7-2-3-8-15(14)25-17(23)9-6-12-21-10-4-1-5-11-21;/h1-5,7-8,10-11H,6,9,12-13H2,(H2-,19,20,22,24);1H