1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate

C21H44F8N2O4S — CID 173083838

IUPAC1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)F.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H20N.C5H4F8.H2O4S/c2*1-5-9(6-2,7-3)8-4;1-3(8,9)5(12,13)4(10,11)2(6)7;1-5(2,3)4/h2*5-8H2,1-4H3;2H,1H3;(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyOCUJDRMTJRFFAU-UHFFFAOYSA-L
MW572.64 g/mol
LogP5.60
Rot. Bonds11

About 1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate

1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate (PubChem CID 173083838) has the molecular formula C21H44F8N2O4S and a molecular weight of 572.64 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate
PubChem CID173083838
Molecular FormulaC21H44F8N2O4S
Molecular Weight572.64 g/mol
Exact Mass572.29
IUPAC Name1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)F.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H20N.C5H4F8.H2O4S/c2*1-5-9(6-2,7-3)8-4;1-3(8,9)5(12,13)4(10,11)2(6)7;1-5(2,3)4/h2*5-8H2,1-4H3;2H,1H3;(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyOCUJDRMTJRFFAU-UHFFFAOYSA-L
XLogP5.60
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododecane-1-sulfonate;tetraethylazanium
CID 134206328
sodium;tetraethylazanium;sulfate
CID 139985326
tetraethylazanium;2,2,3,3-tetrafluorobutane-1-sulfonate
CID 145140201
1,1,2,2,3-pentafluoropentane-1-sulfonate;tetraethylazanium
CID 122481508
1,1-difluorobutane-1-sulfonate;tetraethylazanium
CID 122481605
1,1,2,2,3,3,4,6,6,6-decafluorohexane-1-sulfonate;tetraethylazanium
CID 141491835
1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium
CID 134206597
1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium
CID 141492481
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481866
1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecane-1-sulfonate;tetraethylazanium
CID 134207025
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorodecane
CID 22735005

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate (CID 173083838) is 1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate is CC(F)(F)C(F)(F)C(F)(F)C(F)F.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=S(=O)([O-])[O-].
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate?
The InChIKey is OCUJDRMTJRFFAU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H20N.C5H4F8.H2O4S/c2*1-5-9(6-2,7-3)8-4;1-3(8,9)5(12,13)4(10,11)2(6)7;1-5(2,3)4/h2*5-8H2,1-4H3;2H,1H3;(H2,1,2,3,4)/q2*+1;;/p-2.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate?
1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate has a molecular weight of 572.64 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoropentane;bis(tetraethylazanium);sulfate is sourced from PubChem (CID 173083838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).