methyl 6-[2-[2-(octadecylcarbamoyloxymethyl)thietan-3-yl]-1,3-thiazol-3-ium-3-yl]hexanoate bromide

Systemtic Name: methyl 6-[2-[2-(octadecylcarbamoyloxymethyl)thietan-3-yl]-1,3-thiazol-3-ium-3-yl]hexanoate bromide Openeye Name: methyl 6-[2-[2-(octadecylcarbamoyloxymethyl)thietan-3-yl]thiazol-3-ium-3-yl]hexanoate bromide CAS Name: 6-[2-[2-[[(octadecylamino)-oxomethoxy]methyl]-3-thietanyl]-3-thiazol-3-iumyl]hexanoic acid methyl ester bromide IUPAC Name: methyl 6-[2-[2-(octadecylcarbamoyloxymethyl)thietan-3-yl]-1,3-thiazol-3-ium-3-yl]hexanoate bromide Traditional Name: 6-[2-[2-(stearylcarbamoyloxymethyl)thietan-3-yl]thiazol-3-ium-3-yl]hexanoic acid methyl ester bromide Formula: C33H59BrN2O4S2 MolecularWeight: 691.86656

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)OCC1C(CS1)C2=[N+](C=CS2)CCCCCC(=O)OC.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC1C(CS1)C2=[N+](C=CS2)CCCCCC(=O)OC.[Br-]

InChI

InChI=1S/C33H58N2O4S2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-34-33(37)39-27-30-29(28-41-30)32-35(25-26-40-32)24-21-18-19-22-31(36)38-2;/h25-26,29-30H,3-24,27-28H2,1-2H3;1H