S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 4-pyridin-1-ium-1-ylbutanethioate

Systemtic Name: S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 4-pyridin-1-ium-1-ylbutanethioate Openeye Name: S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 4-pyridin-1-ium-1-ylbutanethioate CAS Name: 4-(1-pyridin-1-iumyl)butanethioic acid S-[2-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]phenyl] ester IUPAC Name: S-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 4-pyridin-1-ium-1-ylbutanethioate Traditional Name: 4-pyridin-1-ium-1-ylbutanethioic acid S-[2-(piperonylcarbamoyl)phenyl] ester Formula: C24H23N2O4S+ MolecularWeight: 435.51542

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=CC=C3SC(=O)CCC[N+]4=CC=CC=C4

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=CC=C3SC(=O)CCC[N+]4=CC=CC=C4

InChI

InChI=1S/C24H22N2O4S/c27-23(9-6-14-26-12-4-1-5-13-26)31-22-8-3-2-7-19(22)24(28)25-16-18-10-11-20-21(15-18)30-17-29-20/h1-5,7-8,10-13,15H,6,9,14,16-17H2/p+1