1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium

C19H25F18NO3S — CID 141492292

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C11H6F18O3S.C8H20N/c12-3(1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)33(30,31)32;1-5-9(6-2,7-3)8-4/h3H,1-2H2,(H,30,31,32);5-8H2,1-4H3/q;+1/p-1
InChIKeyOYCQHERQTJGFMY-UHFFFAOYSA-M
MW689.44 g/mol
LogP7.50
Rot. Bonds14

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium (PubChem CID 141492292) has the molecular formula C19H25F18NO3S and a molecular weight of 689.44 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium
PubChem CID141492292
Molecular FormulaC19H25F18NO3S
Molecular Weight689.44 g/mol
Exact Mass689.13
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C11H6F18O3S.C8H20N/c12-3(1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)33(30,31)32;1-5-9(6-2,7-3)8-4/h3H,1-2H2,(H,30,31,32);5-8H2,1-4H3/q;+1/p-1
InChIKeyOYCQHERQTJGFMY-UHFFFAOYSA-M
XLogP7.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.44
LogP ≤ 57.50
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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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium
CID 141492366
1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonate;tetraethylazanium
CID 141492276
1,1,2,2,3,3,4,4,5,5,6,11,11,11-tetradecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492397
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481866
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecane-1-sulfonate
CID 141492503
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate
CID 122481847
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-docosafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481988
1,1,2,2,3,3,4,6,6,6-decafluorohexane-1-sulfonate;tetraethylazanium
CID 141491835
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorodecane-1-sulfonate
CID 122481694
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
CID 122482084
lithium 1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonate
CID 141492467
lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
CID 122481588

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium (CID 141492292) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium 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)C(F)(F)C(F)(F)C(F)CCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium?
The InChIKey is OYCQHERQTJGFMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6F18O3S.C8H20N/c12-3(1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)33(30,31)32;1-5-9(6-2,7-3)8-4/h3H,1-2H2,(H,30,31,32);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium has a molecular weight of 689.44 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 141492292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).