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

Systemtic Name: methyl 6-[2-[2-(octadecylcarbamoyloxymethyl)thietan-3-yl]quinolin-1-ium-1-yl]hexanoate bromide Openeye Name: methyl 6-[2-[2-(octadecylcarbamoyloxymethyl)thietan-3-yl]quinolin-1-ium-1-yl]hexanoate bromide CAS Name: 6-[2-[2-[[(octadecylamino)-oxomethoxy]methyl]-3-thietanyl]-1-quinolin-1-iumyl]hexanoic acid methyl ester bromide IUPAC Name: methyl 6-[2-[2-(octadecylcarbamoyloxymethyl)thietan-3-yl]quinolin-1-ium-1-yl]hexanoate bromide Traditional Name: 6-[2-[2-(stearylcarbamoyloxymethyl)thietan-3-yl]quinolin-1-ium-1-yl]hexanoic acid methyl ester bromide Formula: C39H63BrN2O4S MolecularWeight: 735.89752

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)OCC1C(CS1)C2=[N+](C3=CC=CC=C3C=C2)CCCCCC(=O)OC.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC1C(CS1)C2=[N+](C3=CC=CC=C3C=C2)CCCCCC(=O)OC.[Br-]

InChI

InChI=1S/C39H62N2O4S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-40-39(43)45-31-37-34(32-46-37)36-28-27-33-24-20-21-25-35(33)41(36)30-23-18-19-26-38(42)44-2;/h20-21,24-25,27-28,34,37H,3-19,22-23,26,29-32H2,1-2H3;1H