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

Systemtic Name: 3-bromanylprop-2-ynyl(tridodecyl)azanium; 4-methylbenzenesulfonate Openeye Name: 3-bromoprop-2-ynyl(tridodecyl)ammonium; 4-methylbenzenesulfonate CAS Name: 3-bromoprop-2-ynyl(tridodecyl)ammonium; 4-methylbenzenesulfonate IUPAC Name: 3-bromoprop-2-ynyl(tridodecyl)azanium; 4-methylbenzenesulfonate Traditional Name: 3-bromoprop-2-ynyl(trilauryl)ammonium tosylate Formula: C46H84BrNO3S MolecularWeight: 811.13306

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C39H77BrN.C7H8O3S/c1-4-7-10-13-16-19-22-25-28-31-36-41(39-34-35-40,37-32-29-26-23-20-17-14-11-8-5-2)38-33-30-27-24-21-18-15-12-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-33,36-39H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1