methyl 5-[2-[2-(octadecylcarbamoyloxymethyl)thietan-2-yl]quinolin-1-ium-1-yl]pentanoate bromide

Systemtic Name: methyl 5-[2-[2-(octadecylcarbamoyloxymethyl)thietan-2-yl]quinolin-1-ium-1-yl]pentanoate bromide Openeye Name: methyl 5-[2-[2-(octadecylcarbamoyloxymethyl)thietan-2-yl]quinolin-1-ium-1-yl]pentanoate bromide CAS Name: 5-[2-[2-[[(octadecylamino)-oxomethoxy]methyl]-2-thietanyl]-1-quinolin-1-iumyl]pentanoic acid methyl ester bromide IUPAC Name: methyl 5-[2-[2-(octadecylcarbamoyloxymethyl)thietan-2-yl]quinolin-1-ium-1-yl]pentanoate bromide Traditional Name: 5-[2-[2-(stearylcarbamoyloxymethyl)thietan-2-yl]quinolin-1-ium-1-yl]valeric acid methyl ester bromide Formula: C38H61BrN2O4S MolecularWeight: 721.87094

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)OCC1(CCS1)C2=[N+](C3=CC=CC=C3C=C2)CCCCC(=O)OC.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC1(CCS1)C2=[N+](C3=CC=CC=C3C=C2)CCCCC(=O)OC.[Br-]

InChI

InChI=1S/C38H60N2O4S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-39-37(42)44-32-38(28-31-45-38)35-27-26-33-23-18-19-24-34(33)40(35)30-22-20-25-36(41)43-2;/h18-19,23-24,26-27H,3-17,20-22,25,28-32H2,1-2H3;1H