tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate

C14H22F11NO3S — CID 122481320

IUPACtetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C8H20N.C6H3F11O3S/c1-5-9(6-2,7-3)8-4;7-1-2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)21(18,19)20/h5-8H2,1-4H3;1H2,(H,18,19,20)/q+1;/p-1
InChIKeyBXVNQPBNFXENSM-UHFFFAOYSA-M
MW493.38 g/mol
LogP4.52
Rot. Bonds10

About tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate

tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate (PubChem CID 122481320) has the molecular formula C14H22F11NO3S and a molecular weight of 493.38 g/mol. Its IUPAC name is tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate.

Molecular Properties

Compound Nametetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate
PubChem CID122481320
Molecular FormulaC14H22F11NO3S
Molecular Weight493.38 g/mol
Exact Mass493.11
IUPAC Nametetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C8H20N.C6H3F11O3S/c1-5-9(6-2,7-3)8-4;7-1-2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)21(18,19)20/h5-8H2,1-4H3;1H2,(H,18,19,20)/q+1;/p-1
InChIKeyBXVNQPBNFXENSM-UHFFFAOYSA-M
XLogP4.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 54.52
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'}

Analyze tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate?
The IUPAC name of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate (CID 122481320) is tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate.
What is the SMILES notation for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate?
The canonical SMILES for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate?
The InChIKey is BXVNQPBNFXENSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C6H3F11O3S/c1-5-9(6-2,7-3)8-4;7-1-2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)21(18,19)20/h5-8H2,1-4H3;1H2,(H,18,19,20)/q+1;/p-1.
What are the key properties of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate?
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate has a molecular weight of 493.38 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate is sourced from PubChem (CID 122481320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).