tetrabutylazanium;trifluoromethanesulfonate

C17H36F3NO3S — CID 2733306

IUPACtetrabutylazanium;trifluoromethanesulfonate
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;/p-1
InChIKeyYNJQKNVVBBIPBA-UHFFFAOYSA-M
MW391.54 g/mol
LogP5.05
Rot. Bonds12

About tetrabutylazanium;trifluoromethanesulfonate

tetrabutylazanium;trifluoromethanesulfonate (PubChem CID 2733306) has the molecular formula C17H36F3NO3S and a molecular weight of 391.54 g/mol. Its IUPAC name is tetrabutylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametetrabutylazanium;trifluoromethanesulfonate
PubChem CID2733306
Molecular FormulaC17H36F3NO3S
Molecular Weight391.54 g/mol
Exact Mass391.24
IUPAC Nametetrabutylazanium;trifluoromethanesulfonate
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;/p-1
InChIKeyYNJQKNVVBBIPBA-UHFFFAOYSA-M
XLogP5.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;trifluoromethanesulfonate?
The IUPAC name of tetrabutylazanium;trifluoromethanesulfonate (CID 2733306) is tetrabutylazanium;trifluoromethanesulfonate.
What is the SMILES notation for tetrabutylazanium;trifluoromethanesulfonate?
The canonical SMILES for tetrabutylazanium;trifluoromethanesulfonate is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tetrabutylazanium;trifluoromethanesulfonate?
The InChIKey is YNJQKNVVBBIPBA-UHFFFAOYSA-M. 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;/p-1.
What are the key properties of tetrabutylazanium;trifluoromethanesulfonate?
tetrabutylazanium;trifluoromethanesulfonate has a molecular weight of 391.54 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 2733306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).