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

C14H20F13NO3S — CID 23110977

IUPACtetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-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)C(F)(F)F
InChIInChI=1S/C8H20N.C6HF13O3S/c1-5-9(6-2,7-3)8-4;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h5-8H2,1-4H3;(H,20,21,22)/q+1;/p-1
InChIKeyFPRCMFSFXRSRLY-UHFFFAOYSA-M
MW529.36 g/mol
LogP5.11
Rot. Bonds9

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

tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 23110977) has the molecular formula C14H20F13NO3S and a molecular weight of 529.36 g/mol. Its IUPAC name is tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Nametetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID23110977
Molecular FormulaC14H20F13NO3S
Molecular Weight529.36 g/mol
Exact Mass529.10
IUPAC Nametetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-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)C(F)(F)F
InChIInChI=1S/C8H20N.C6HF13O3S/c1-5-9(6-2,7-3)8-4;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h5-8H2,1-4H3;(H,20,21,22)/q+1;/p-1
InChIKeyFPRCMFSFXRSRLY-UHFFFAOYSA-M
XLogP5.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.36
LogP ≤ 55.11
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;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 23110977) is tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-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)C(F)(F)F.
What is the InChIKey of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is FPRCMFSFXRSRLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C6HF13O3S/c1-5-9(6-2,7-3)8-4;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h5-8H2,1-4H3;(H,20,21,22)/q+1;/p-1.
What are the key properties of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 529.36 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 23110977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).