3-bromanylprop-2-ynyl(trioctyl)azanium; 4-methylbenzenesulfonate

Systemtic Name: 3-bromanylprop-2-ynyl(trioctyl)azanium; 4-methylbenzenesulfonate Openeye Name: 3-bromoprop-2-ynyl(trioctyl)ammonium; 4-methylbenzenesulfonate CAS Name: 3-bromoprop-2-ynyl(trioctyl)ammonium; 4-methylbenzenesulfonate IUPAC Name: 3-bromoprop-2-ynyl(trioctyl)azanium; 4-methylbenzenesulfonate Traditional Name: 3-bromoprop-2-ynyl(trioctyl)ammonium tosylate Formula: C34H60BrNO3S MolecularWeight: 642.8141

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CC#CBr.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CC#CBr.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C27H53BrN.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h4-21,24-27H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1