benzenesulfonate; 3-bromanylprop-2-ynyl(trioctyl)azanium

Systemtic Name: benzenesulfonate; 3-bromanylprop-2-ynyl(trioctyl)azanium Openeye Name: benzenesulfonate; 3-bromoprop-2-ynyl(trioctyl)ammonium CAS Name: benzenesulfonate; 3-bromoprop-2-ynyl(trioctyl)ammonium IUPAC Name: benzenesulfonate; 3-bromoprop-2-ynyl(trioctyl)azanium Traditional Name: 3-bromoprop-2-ynyl(trioctyl)ammonium besylate Formula: C33H58BrNO3S MolecularWeight: 628.78752

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CC#CBr.C1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CC#CBr.C1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C27H53BrN.C6H6O3S/c1-4-7-10-13-16-19-24-29(27-22-23-28,25-20-17-14-11-8-5-2)26-21-18-15-12-9-6-3;7-10(8,9)6-4-2-1-3-5-6/h4-21,24-27H2,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1