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

Systemtic Name: S-[2-[[2-(hexylamino)-2-oxidanylidene-ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Openeye Name: S-[2-[[2-(hexylamino)-2-oxo-ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[[2-(hexylamino)-2-oxoethyl]amino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[[2-(hexylamino)-2-oxoethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[2-(hexylamino)-2-keto-ethyl]carbamoyl]phenyl] ester Formula: C25H34N3O3S+ MolecularWeight: 456.62076

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H33N3O3S/c1-2-3-4-9-16-26-23(29)20-27-25(31)21-13-6-7-14-22(21)32-24(30)15-8-12-19-28-17-10-5-11-18-28/h5-7,10-11,13-14,17-18H,2-4,8-9,12,15-16,19-20H2,1H3,(H-,26,27,29,31)/p+1