1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium

C20H38F7NO3S — CID 122482084

IUPAC1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C12H19F7O3S.C8H20N/c1-2-3-4-5-6-7-8-9(13)10(14,15)11(16,17)12(18,19)23(20,21)22;1-5-9(6-2,7-3)8-4/h9H,2-8H2,1H3,(H,20,21,22);5-8H2,1-4H3/q;+1/p-1
InChIKeyAFYQWKBUVRKPTK-UHFFFAOYSA-M
MW505.58 g/mol
LogP6.37
Rot. Bonds15

About 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium

1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium (PubChem CID 122482084) has the molecular formula C20H38F7NO3S and a molecular weight of 505.58 g/mol. Its IUPAC name is 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
PubChem CID122482084
Molecular FormulaC20H38F7NO3S
Molecular Weight505.58 g/mol
Exact Mass505.25
IUPAC Name1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C12H19F7O3S.C8H20N/c1-2-3-4-5-6-7-8-9(13)10(14,15)11(16,17)12(18,19)23(20,21)22;1-5-9(6-2,7-3)8-4/h9H,2-8H2,1H3,(H,20,21,22);5-8H2,1-4H3/q;+1/p-1
InChIKeyAFYQWKBUVRKPTK-UHFFFAOYSA-M
XLogP6.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate
CID 122481847
lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
CID 122481588
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481866
1,1,2,2,3,3,4,4,5,5,6,11,11,11-tetradecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492397
1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonate;tetraethylazanium
CID 141492276
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium
CID 141492366
1,1,2,2,3,3,4,6,6,6-decafluorohexane-1-sulfonate;tetraethylazanium
CID 141491835
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492292
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid
CID 122480783
1,1,2,2,3,3-hexafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481434
1,1,2,2,3,3,4-heptafluorononane-1-sulfonic acid
CID 122480823
lithium 1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonate
CID 141492467

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium (CID 122482084) is 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium is CCCCCCCCC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium?
The InChIKey is AFYQWKBUVRKPTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19F7O3S.C8H20N/c1-2-3-4-5-6-7-8-9(13)10(14,15)11(16,17)12(18,19)23(20,21)22;1-5-9(6-2,7-3)8-4/h9H,2-8H2,1H3,(H,20,21,22);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium?
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium has a molecular weight of 505.58 g/mol, XLogP of 6.37, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 122482084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).