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

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

Systemtic Name:benzenesulfonate; 3-bromanylprop-2-ynyl(trihexyl)azanium
Openeye Name:benzenesulfonate; 3-bromoprop-2-ynyl(trihexyl)ammonium
CAS Name:benzenesulfonate; 3-bromoprop-2-ynyl(trihexyl)ammonium
IUPAC Name:benzenesulfonate; 3-bromoprop-2-ynyl(trihexyl)azanium
Traditional Name:3-bromoprop-2-ynyl(trihexyl)ammonium besylate
Formula: C27H46BrNO3S
MolecularWeight: 544.62804
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Descriptors Computed from Structure

Canonical SMILES:

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


Isomeric SMILES

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


InChI

InChI=1S/C21H41BrN.C6H6O3S/c1-4-7-10-13-18-23(21-16-17-22,19-14-11-8-5-2)20-15-12-9-6-3;7-10(8,9)6-4-2-1-3-5-6/h4-15,18-21H2,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1


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