tributylazanium;trifluoromethanesulfonate

C13H28F3NO3S — CID 87650505

IUPACtributylazanium;trifluoromethanesulfonate
SMILESCCCC[NH+](CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H27N.CHF3O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-12H2,1-3H3;(H,5,6,7)
InChIKeyFZEHCVMJFTXUCY-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.32
Rot. Bonds9

About tributylazanium;trifluoromethanesulfonate

tributylazanium;trifluoromethanesulfonate (PubChem CID 87650505) has the molecular formula C13H28F3NO3S and a molecular weight of 335.43 g/mol. Its IUPAC name is tributylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametributylazanium;trifluoromethanesulfonate
PubChem CID87650505
Molecular FormulaC13H28F3NO3S
Molecular Weight335.43 g/mol
Exact Mass335.17
IUPAC Nametributylazanium;trifluoromethanesulfonate
SMILESCCCC[NH+](CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H27N.CHF3O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-12H2,1-3H3;(H,5,6,7)
InChIKeyFZEHCVMJFTXUCY-UHFFFAOYSA-N
XLogP2.32
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributylazanium;trifluoromethanesulfonate?
The IUPAC name of tributylazanium;trifluoromethanesulfonate (CID 87650505) is tributylazanium;trifluoromethanesulfonate.
What is the SMILES notation for tributylazanium;trifluoromethanesulfonate?
The canonical SMILES for tributylazanium;trifluoromethanesulfonate is CCCC[NH+](CCCC)CCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tributylazanium;trifluoromethanesulfonate?
The InChIKey is FZEHCVMJFTXUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.CHF3O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-12H2,1-3H3;(H,5,6,7).
What are the key properties of tributylazanium;trifluoromethanesulfonate?
tributylazanium;trifluoromethanesulfonate has a molecular weight of 335.43 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 87650505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).