S-[2-[[2-(methylamino)-2-oxidanylidene-ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Systemtic Name: S-[2-[[2-(methylamino)-2-oxidanylidene-ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Openeye Name: S-[2-[[2-(methylamino)-2-oxo-ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[[2-(methylamino)-2-oxoethyl]amino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[2-keto-2-(methylamino)ethyl]carbamoyl]phenyl] ester Formula: C20H24N3O3S+ MolecularWeight: 386.48786

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)CNC(=O)C1=CC=CC=C1SC(=O)CCCC[N+]2=CC=CC=C2

Isomeric SMILES

CNC(=O)CNC(=O)C1=CC=CC=C1SC(=O)CCCC[N+]2=CC=CC=C2

InChI

InChI=1S/C20H23N3O3S/c1-21-18(24)15-22-20(26)16-9-3-4-10-17(16)27-19(25)11-5-8-14-23-12-6-2-7-13-23/h2-4,6-7,9-10,12-13H,5,8,11,14-15H2,1H3,(H-,21,22,24,26)/p+1