S-[2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide

Systemtic Name: S-[2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide Openeye Name: S-[2-[(2-amino-2-oxo-ethyl)carbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide CAS Name: 6-(1-pyridin-1-iumyl)hexanethioic acid S-[2-[[(2-amino-2-oxoethyl)amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide Traditional Name: 6-pyridin-1-ium-1-ylhexanethioic acid S-[2-[(2-amino-2-keto-ethyl)carbamoyl]phenyl] ester bromide Formula: C20H24BrN3O3S MolecularWeight: 466.39186

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O3S.BrH/c21-18(24)15-22-20(26)16-9-4-5-10-17(16)27-19(25)11-3-1-6-12-23-13-7-2-8-14-23;/h2,4-5,7-10,13-14H,1,3,6,11-12,15H2,(H2-,21,22,24,26);1H