S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide

Systemtic Name: S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-(piperonylcarbamoyl)phenyl] ester bromide Formula: C25H25BrN2O4S MolecularWeight: 529.446

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4.[Br-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4.[Br-]

InChI

InChI=1S/C25H24N2O4S.BrH/c28-24(10-4-7-15-27-13-5-1-6-14-27)32-23-9-3-2-8-20(23)25(29)26-17-19-11-12-21-22(16-19)31-18-30-21;/h1-3,5-6,8-9,11-14,16H,4,7,10,15,17-18H2;1H