S-[2-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-1-methyl-pyridin-1-ium-2-yl]ethyl] ethanethioate

Systemtic Name: S-[2-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-1-methyl-pyridin-1-ium-2-yl]ethyl] ethanethioate Openeye Name: S-[2-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-1-methyl-pyridin-1-ium-2-yl]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[3-[[[(2-cyclohexylethylamino)-oxomethyl]amino]methyl]-1-methyl-2-pyridin-1-iumyl]ethyl] ester IUPAC Name: S-[2-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-1-methylpyridin-1-ium-2-yl]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-1-methyl-pyridin-1-ium-2-yl]ethyl] ester Formula: C20H32N3O2S+ MolecularWeight: 378.55198

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC1=C(C=CC=[N+]1C)CNC(=O)NCCC2CCCCC2

Isomeric SMILES

CC(=O)SCCC1=C(C=CC=[N+]1C)CNC(=O)NCCC2CCCCC2

InChI

InChI=1S/C20H31N3O2S/c1-16(24)26-14-11-19-18(9-6-13-23(19)2)15-22-20(25)21-12-10-17-7-4-3-5-8-17/h6,9,13,17H,3-5,7-8,10-12,14-15H2,1-2H3,(H-,21,22,25)/p+1