S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide

Systemtic Name: S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide Openeye Name: S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide CAS Name: 6-(1-pyridin-1-iumyl)hexanethioic acid S-[2-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide Traditional Name: 6-pyridin-1-ium-1-ylhexanethioic acid S-[2-(piperonylcarbamoyl)phenyl] ester bromide Formula: C26H27BrN2O4S MolecularWeight: 543.47258

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H26N2O4S.BrH/c29-25(11-3-1-6-14-28-15-7-2-8-16-28)33-24-10-5-4-9-21(24)26(30)27-18-20-12-13-22-23(17-20)32-19-31-22;/h2,4-5,7-10,12-13,15-17H,1,3,6,11,14,18-19H2;1H