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

Systemtic Name: methyl 6-[2-[2-(octadecylcarbamoyloxymethyl)thietan-3-yl]pyridin-1-ium-1-yl]hexanoate bromide Openeye Name: methyl 6-[2-[2-(octadecylcarbamoyloxymethyl)thietan-3-yl]pyridin-1-ium-1-yl]hexanoate bromide CAS Name: 6-[2-[2-[[(octadecylamino)-oxomethoxy]methyl]-3-thietanyl]-1-pyridin-1-iumyl]hexanoic acid methyl ester bromide IUPAC Name: methyl 6-[2-[2-(octadecylcarbamoyloxymethyl)thietan-3-yl]pyridin-1-ium-1-yl]hexanoate bromide Traditional Name: 6-[2-[2-(stearylcarbamoyloxymethyl)thietan-3-yl]pyridin-1-ium-1-yl]hexanoic acid methyl ester bromide Formula: C35H61BrN2O4S MolecularWeight: 685.83884

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)OCC1C(CS1)C2=CC=CC=[N+]2CCCCCC(=O)OC.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC1C(CS1)C2=CC=CC=[N+]2CCCCCC(=O)OC.[Br-]

InChI

InChI=1S/C35H60N2O4S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-36-35(39)41-29-33-31(30-42-33)32-24-20-23-28-37(32)27-22-18-19-25-34(38)40-2;/h20,23-24,28,31,33H,3-19,21-22,25-27,29-30H2,1-2H3;1H