8-(1-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-4-yl)octyl 4-methylbenzenesulfonate

Systemtic Name: 8-(1-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-4-yl)octyl 4-methylbenzenesulfonate Openeye Name: 8-(1-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-4-yl)octyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 8-(1-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-4-yl)octyl ester IUPAC Name: 8-(1-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-4-yl)octyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 8-(1-lauryl-1,4-diazoniabicyclo[2.2.2]octan-4-yl)octyl ester Formula: C33H60N2O3S+2 MolecularWeight: 564.9061

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+]12CC[N+](CC1)(CC2)CCCCCCCCOS(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCCCCCCCCCCC[N+]12CC[N+](CC1)(CC2)CCCCCCCCOS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C33H60N2O3S/c1-3-4-5-6-7-8-9-10-13-16-23-34-25-28-35(29-26-34,30-27-34)24-17-14-11-12-15-18-31-38-39(36,37)33-21-19-32(2)20-22-33/h19-22H,3-18,23-31H2,1-2H3/q+2