trifluoromethanesulfonate;trihexadecylazanium

C49H100F3NO3S — CID 87608148

IUPACtrifluoromethanesulfonate;trihexadecylazanium
SMILESCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C48H99N.CHF3O3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-48H2,1-3H3;(H,5,6,7)
InChIKeyMJTUEBQWPRTDQL-UHFFFAOYSA-N
MW840.40 g/mol
LogP16.37
Rot. Bonds45

About trifluoromethanesulfonate;trihexadecylazanium

trifluoromethanesulfonate;trihexadecylazanium (PubChem CID 87608148) has the molecular formula C49H100F3NO3S and a molecular weight of 840.40 g/mol. Its IUPAC name is trifluoromethanesulfonate;trihexadecylazanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;trihexadecylazanium
PubChem CID87608148
Molecular FormulaC49H100F3NO3S
Molecular Weight840.40 g/mol
Exact Mass839.74
IUPAC Nametrifluoromethanesulfonate;trihexadecylazanium
SMILESCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C48H99N.CHF3O3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-48H2,1-3H3;(H,5,6,7)
InChIKeyMJTUEBQWPRTDQL-UHFFFAOYSA-N
XLogP16.37
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.40
LogP ≤ 516.37
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
Didecyl(dimethyl)azanium;trifluoromethanesulfonate
CID 15603911
Octadecylazanium;trifluoromethanesulfonate
CID 18186050
Distearyl dimethyl ammonium trifluoromethyl sulfonate
CID 18186058
Dodecyl(trimethyl)azanium;trifluoromethanesulfonate
CID 18445986
Dimethyl(dioctyl)azanium;trifluoromethanesulfonate
CID 18955830

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;trihexadecylazanium?
The IUPAC name of trifluoromethanesulfonate;trihexadecylazanium (CID 87608148) is trifluoromethanesulfonate;trihexadecylazanium.
What is the SMILES notation for trifluoromethanesulfonate;trihexadecylazanium?
The canonical SMILES for trifluoromethanesulfonate;trihexadecylazanium is CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;trihexadecylazanium?
The InChIKey is MJTUEBQWPRTDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H99N.CHF3O3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-48H2,1-3H3;(H,5,6,7).
What are the key properties of trifluoromethanesulfonate;trihexadecylazanium?
trifluoromethanesulfonate;trihexadecylazanium has a molecular weight of 840.40 g/mol, XLogP of 16.37, 45 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;trihexadecylazanium is sourced from PubChem (CID 87608148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).