tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate

C14H29F4NO3S — CID 122481523

IUPACtetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C6H10F4O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4-5(7,8)6(9,10)14(11,12)13/h5-8H2,1-4H3;2-4H2,1H3,(H,11,12,13)/q+1;/p-1
InChIKeyCNPTUCLNNKADPS-UHFFFAOYSA-M
MW367.45 g/mol
LogP3.83
Rot. Bonds9

About tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate

tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate (PubChem CID 122481523) has the molecular formula C14H29F4NO3S and a molecular weight of 367.45 g/mol. Its IUPAC name is tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate.

Molecular Properties

Compound Nametetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate
PubChem CID122481523
Molecular FormulaC14H29F4NO3S
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nametetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C6H10F4O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4-5(7,8)6(9,10)14(11,12)13/h5-8H2,1-4H3;2-4H2,1H3,(H,11,12,13)/q+1;/p-1
InChIKeyCNPTUCLNNKADPS-UHFFFAOYSA-M
XLogP3.83
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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;1,1,2,2-tetrafluorohexane-1-sulfonate?
The IUPAC name of tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate (CID 122481523) is tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate.
What is the SMILES notation for tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate?
The canonical SMILES for tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate is CCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate?
The InChIKey is CNPTUCLNNKADPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C6H10F4O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4-5(7,8)6(9,10)14(11,12)13/h5-8H2,1-4H3;2-4H2,1H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate?
tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate has a molecular weight of 367.45 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate is sourced from PubChem (CID 122481523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).