methyl 2-(2-dodecylphenyl)-2-(1,4,5-trimethylimidazol-2-yl)sulfanyl-ethanoate

Systemtic Name: methyl 2-(2-dodecylphenyl)-2-(1,4,5-trimethylimidazol-2-yl)sulfanyl-ethanoate Openeye Name: methyl 2-(2-dodecylphenyl)-2-(1,4,5-trimethylimidazol-2-yl)sulfanyl-acetate CAS Name: 2-(2-dodecylphenyl)-2-[(1,4,5-trimethyl-2-imidazolyl)thio]acetic acid methyl ester IUPAC Name: methyl 2-(2-dodecylphenyl)-2-(1,4,5-trimethylimidazol-2-yl)sulfanylacetate Traditional Name: 2-(2-laurylphenyl)-2-[(1,4,5-trimethylimidazol-2-yl)thio]acetic acid methyl ester Formula: C27H42N2O2S MolecularWeight: 458.69958

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1=CC=CC=C1C(C(=O)OC)SC2=NC(=C(N2C)C)C

Isomeric SMILES

CCCCCCCCCCCCC1=CC=CC=C1C(C(=O)OC)SC2=NC(=C(N2C)C)C

InChI

InChI=1S/C27H42N2O2S/c1-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20-24(23)25(26(30)31-5)32-27-28-21(2)22(3)29(27)4/h16-17,19-20,25H,6-15,18H2,1-5H3