tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate

C19H39F4NO3S — CID 141492644

IUPACtetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)CCCCCCCCCC(F)(F)F
InChIInChI=1S/C11H20F4O3S.C8H20N/c12-10(19(16,17)18)8-6-4-2-1-3-5-7-9-11(13,14)15;1-5-9(6-2,7-3)8-4/h10H,1-9H2,(H,16,17,18);5-8H2,1-4H3/q;+1/p-1
InChIKeyIAXCOKUSAMYQMU-UHFFFAOYSA-M
MW437.58 g/mol
LogP5.78
Rot. Bonds14

About tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate

tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate (PubChem CID 141492644) has the molecular formula C19H39F4NO3S and a molecular weight of 437.58 g/mol. Its IUPAC name is tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate.

Molecular Properties

Compound Nametetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate
PubChem CID141492644
Molecular FormulaC19H39F4NO3S
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Nametetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)CCCCCCCCCC(F)(F)F
InChIInChI=1S/C11H20F4O3S.C8H20N/c12-10(19(16,17)18)8-6-4-2-1-3-5-7-9-11(13,14)15;1-5-9(6-2,7-3)8-4/h10H,1-9H2,(H,16,17,18);5-8H2,1-4H3/q;+1/p-1
InChIKeyIAXCOKUSAMYQMU-UHFFFAOYSA-M
XLogP5.78
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate?
The IUPAC name of tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate (CID 141492644) is tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate.
What is the SMILES notation for tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate?
The canonical SMILES for tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)CCCCCCCCCC(F)(F)F.
What is the InChIKey of tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate?
The InChIKey is IAXCOKUSAMYQMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20F4O3S.C8H20N/c12-10(19(16,17)18)8-6-4-2-1-3-5-7-9-11(13,14)15;1-5-9(6-2,7-3)8-4/h10H,1-9H2,(H,16,17,18);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate?
tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate has a molecular weight of 437.58 g/mol, XLogP of 5.78, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate is sourced from PubChem (CID 141492644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).