[3-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl 5-quinolin-1-ium-1-ylpentanoate

Systemtic Name: [3-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl 5-quinolin-1-ium-1-ylpentanoate Openeye Name: [3-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl 5-quinolin-1-ium-1-ylpentanoate CAS Name: 5-(1-quinolin-1-iumyl)pentanoic acid [3-[[(octadecylamino)-oxomethoxy]methyl]-2-thietanyl]methyl ester IUPAC Name: [3-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl 5-quinolin-1-ium-1-ylpentanoate Traditional Name: 5-quinolin-1-ium-1-ylvaleric acid [3-(stearylcarbamoyloxymethyl)thietan-2-yl]methyl ester Formula: C38H61N2O4S+ MolecularWeight: 641.96694

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)OCC1CSC1COC(=O)CCCC[N+]2=CC=CC3=CC=CC=C32

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC1CSC1COC(=O)CCCC[N+]2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C38H60N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-39-38(42)44-30-34-32-45-36(34)31-43-37(41)26-19-21-28-40-29-22-24-33-23-17-18-25-35(33)40/h17-18,22-25,29,34,36H,2-16,19-21,26-28,30-32H2,1H3/p+1