S-[2-[2-cyclohexylethyl-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]amino]ethyl] ethanethioate iodide

Systemtic Name: S-[2-[2-cyclohexylethyl-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]amino]ethyl] ethanethioate iodide Openeye Name: S-[2-[2-cyclohexylethyl-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]amino]ethyl] ethanethioate iodide CAS Name: ethanethioic acid S-[2-[2-cyclohexylethyl-[[(1-methyl-4-pyridin-1-iumyl)methylamino]-oxomethyl]amino]ethyl] ester iodide IUPAC Name: S-[2-[2-cyclohexylethyl-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]amino]ethyl] ethanethioate iodide Traditional Name: ethanethioic acid S-[2-[2-cyclohexylethyl-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]amino]ethyl] ester iodide Formula: C20H32IN3O2S MolecularWeight: 505.45645

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCN(CCC1CCCCC1)C(=O)NCC2=CC=[N+](C=C2)C.[I-]

Isomeric SMILES

CC(=O)SCCN(CCC1CCCCC1)C(=O)NCC2=CC=[N+](C=C2)C.[I-]

InChI

InChI=1S/C20H31N3O2S.HI/c1-17(24)26-15-14-23(13-10-18-6-4-3-5-7-18)20(25)21-16-19-8-11-22(2)12-9-19;/h8-9,11-12,18H,3-7,10,13-16H2,1-2H3;1H