tetrabutylazanium;trifluoromethanesulfonic acid

C17H37F3NO3S+ — CID 617967

IUPACtetrabutylazanium;trifluoromethanesulfonic acid
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H36N.CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;(H,5,6,7)/q+1;
InChIKeyYNJQKNVVBBIPBA-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.40
Rot. Bonds12

About tetrabutylazanium;trifluoromethanesulfonic acid

tetrabutylazanium;trifluoromethanesulfonic acid (PubChem CID 617967) has the molecular formula C17H37F3NO3S+ and a molecular weight of 392.55 g/mol. Its IUPAC name is tetrabutylazanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametetrabutylazanium;trifluoromethanesulfonic acid
PubChem CID617967
Molecular FormulaC17H37F3NO3S+
Molecular Weight392.55 g/mol
Exact Mass392.24
IUPAC Nametetrabutylazanium;trifluoromethanesulfonic acid
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H36N.CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;(H,5,6,7)/q+1;
InChIKeyYNJQKNVVBBIPBA-UHFFFAOYSA-N
XLogP5.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'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 tetrabutylazanium;trifluoromethanesulfonic acid?
The IUPAC name of tetrabutylazanium;trifluoromethanesulfonic acid (CID 617967) is tetrabutylazanium;trifluoromethanesulfonic acid.
What is the SMILES notation for tetrabutylazanium;trifluoromethanesulfonic acid?
The canonical SMILES for tetrabutylazanium;trifluoromethanesulfonic acid is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of tetrabutylazanium;trifluoromethanesulfonic acid?
The InChIKey is YNJQKNVVBBIPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;(H,5,6,7)/q+1;.
What are the key properties of tetrabutylazanium;trifluoromethanesulfonic acid?
tetrabutylazanium;trifluoromethanesulfonic acid has a molecular weight of 392.55 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 617967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).