(1-hexadecylsulfanyl-3-pyridin-1-ium-1-yl-propan-2-yl) ethanoate iodide

Systemtic Name: (1-hexadecylsulfanyl-3-pyridin-1-ium-1-yl-propan-2-yl) ethanoate iodide Openeye Name: [1-(hexadecylsulfanylmethyl)-2-pyridin-1-ium-1-yl-ethyl] acetate iodide CAS Name: acetic acid [1-(hexadecylthio)-3-(1-pyridin-1-iumyl)propan-2-yl] ester iodide IUPAC Name: (1-hexadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-yl) acetate iodide Traditional Name: acetic acid [1-[(cetylthio)methyl]-2-pyridin-1-ium-1-yl-ethyl] ester iodide Formula: C26H46INO2S MolecularWeight: 563.61841

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSCC(C[N+]1=CC=CC=C1)OC(=O)C.[I-]

Isomeric SMILES

CCCCCCCCCCCCCCCCSCC(C[N+]1=CC=CC=C1)OC(=O)C.[I-]

InChI

InChI=1S/C26H46NO2S.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30-24-26(29-25(2)28)23-27-20-17-16-18-21-27;/h16-18,20-21,26H,3-15,19,22-24H2,1-2H3;1H/q+1;/p-1