[1-butyl-2-methoxy-4-methyl-3-(thietan-2-yl)quinolin-1-ium-5-yl] N-octadecylcarbamate bromide

Systemtic Name: [1-butyl-2-methoxy-4-methyl-3-(thietan-2-yl)quinolin-1-ium-5-yl] N-octadecylcarbamate bromide Openeye Name: [1-butyl-2-methoxy-4-methyl-3-(thietan-2-yl)quinolin-1-ium-5-yl] N-octadecylcarbamate bromide CAS Name: N-octadecylcarbamic acid [1-butyl-2-methoxy-4-methyl-3-(2-thietanyl)-5-quinolin-1-iumyl] ester bromide IUPAC Name: [1-butyl-2-methoxy-4-methyl-3-(thietan-2-yl)quinolin-1-ium-5-yl] N-octadecylcarbamate bromide Traditional Name: N-stearylcarbamic acid [1-butyl-2-methoxy-4-methyl-3-(thietan-2-yl)quinolin-1-ium-5-yl] ester bromide Formula: C37H61BrN2O3S MolecularWeight: 693.86084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)OC1=CC=CC2=[N+](C(=C(C(=C21)C)C3CCS3)OC)CCCC.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OC1=CC=CC2=[N+](C(=C(C(=C21)C)C3CCS3)OC)CCCC.[Br-]

InChI

InChI=1S/C37H60N2O3S.BrH/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-38-37(40)42-32-25-23-24-31-34(32)30(3)35(33-26-29-43-33)36(41-4)39(31)28-8-6-2;/h23-25,33H,5-22,26-29H2,1-4H3;1H