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

Systemtic Name: S-[2-[(3-azanyl-3-oxidanylidene-propyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-[(3-amino-3-oxo-propyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[(3-amino-3-oxopropyl)amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[(3-amino-3-keto-propyl)carbamoyl]phenyl] ester bromide Formula: C20H24BrN3O3S MolecularWeight: 466.39186

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O3S.BrH/c21-18(24)11-12-22-20(26)16-8-2-3-9-17(16)27-19(25)10-4-7-15-23-13-5-1-6-14-23;/h1-3,5-6,8-9,13-14H,4,7,10-12,15H2,(H2-,21,22,24,26);1H