[1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanyl-propan-2-yl] ethanoate iodide

Systemtic Name: [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanyl-propan-2-yl] ethanoate iodide Openeye Name: [1-[(3-methylimidazol-3-ium-1-yl)methyl]-2-octadecylsulfanyl-ethyl] acetate iodide CAS Name: acetic acid [1-(3-methyl-1-imidazol-3-iumyl)-3-(octadecylthio)propan-2-yl] ester iodide IUPAC Name: [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate iodide Traditional Name: acetic acid [1-[(3-methylimidazol-3-ium-1-yl)methyl]-2-(stearylthio)ethyl] ester iodide Formula: C27H51IN2O2S MolecularWeight: 594.67551

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCSCC(CN1C=C[N+](=C1)C)OC(=O)C.[I-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCSCC(CN1C=C[N+](=C1)C)OC(=O)C.[I-]

InChI

InChI=1S/C27H51N2O2S.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-24-27(31-26(2)30)23-29-21-20-28(3)25-29;/h20-21,25,27H,4-19,22-24H2,1-3H3;1H/q+1;/p-1