[3-(octadecylcarbamoyloxymethyl)thietan-3-yl]methyl 6-quinolin-1-ium-1-ylhexanoate

Systemtic Name: [3-(octadecylcarbamoyloxymethyl)thietan-3-yl]methyl 6-quinolin-1-ium-1-ylhexanoate Openeye Name: [3-(octadecylcarbamoyloxymethyl)thietan-3-yl]methyl 6-quinolin-1-ium-1-ylhexanoate CAS Name: 6-(1-quinolin-1-iumyl)hexanoic acid [3-[[(octadecylamino)-oxomethoxy]methyl]-3-thietanyl]methyl ester IUPAC Name: [3-(octadecylcarbamoyloxymethyl)thietan-3-yl]methyl 6-quinolin-1-ium-1-ylhexanoate Traditional Name: 6-quinolin-1-ium-1-ylhexanoic acid [3-(stearylcarbamoyloxymethyl)thietan-3-yl]methyl ester Formula: C39H63N2O4S+ MolecularWeight: 655.99352

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)OCC1(CSC1)COC(=O)CCCCC[N+]2=CC=CC3=CC=CC=C32

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC1(CSC1)COC(=O)CCCCC[N+]2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C39H62N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-40-38(43)45-32-39(33-46-34-39)31-44-37(42)27-18-17-22-29-41-30-23-25-35-24-19-20-26-36(35)41/h19-20,23-26,30H,2-18,21-22,27-29,31-34H2,1H3/p+1