trifluoromethanesulfonate;trioctylazanium

C25H52F3NO3S — CID 19765319

IUPACtrifluoromethanesulfonate;trioctylazanium
SMILESCCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H51N.CHF3O3S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-24H2,1-3H3;(H,5,6,7)
InChIKeyNWZNCSVMUWDGTB-UHFFFAOYSA-N
MW503.76 g/mol
LogP7.00
Rot. Bonds21

About trifluoromethanesulfonate;trioctylazanium

trifluoromethanesulfonate;trioctylazanium (PubChem CID 19765319) has the molecular formula C25H52F3NO3S and a molecular weight of 503.76 g/mol. Its IUPAC name is trifluoromethanesulfonate;trioctylazanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;trioctylazanium
PubChem CID19765319
Molecular FormulaC25H52F3NO3S
Molecular Weight503.76 g/mol
Exact Mass503.36
IUPAC Nametrifluoromethanesulfonate;trioctylazanium
SMILESCCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H51N.CHF3O3S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-24H2,1-3H3;(H,5,6,7)
InChIKeyNWZNCSVMUWDGTB-UHFFFAOYSA-N
XLogP7.00
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.76
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methyltricaprylylammonium triflate
CID 22678982
Tri-n-butyl-n-octylammonium-triflate
CID 87089406
n-Heptyl tri-n-butyl ammonium trifluoromethane sulfonate
CID 89963751
Trioctylammonium bis(trifluoromethylsulfonyl)imide
CID 87764843
Tri-n-heptylammonium bis(trifluoromethylsulfonyl) amide
CID 134716538
Dodecyldimethylammonium bis(trifluoromethylsulfonyl)imide
CID 156613289
N-octyl-N,N-diethylammonium trifluoromethanesulfonate
CID 177866626
N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid
CID 12856127
Didecyl(dimethyl)azanium;trifluoromethanesulfonate
CID 15603911
Octadecylazanium;trifluoromethanesulfonate
CID 18186050
Distearyl dimethyl ammonium trifluoromethyl sulfonate
CID 18186058
Dodecyl(trimethyl)azanium;trifluoromethanesulfonate
CID 18445986

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;trioctylazanium?
The IUPAC name of trifluoromethanesulfonate;trioctylazanium (CID 19765319) is trifluoromethanesulfonate;trioctylazanium.
What is the SMILES notation for trifluoromethanesulfonate;trioctylazanium?
The canonical SMILES for trifluoromethanesulfonate;trioctylazanium is CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;trioctylazanium?
The InChIKey is NWZNCSVMUWDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.CHF3O3S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-24H2,1-3H3;(H,5,6,7).
What are the key properties of trifluoromethanesulfonate;trioctylazanium?
trifluoromethanesulfonate;trioctylazanium has a molecular weight of 503.76 g/mol, XLogP of 7.00, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;trioctylazanium is sourced from PubChem (CID 19765319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).