bis(triethylazanium);bis(trifluoromethanesulfonate)

C14H32F6N2O6S2 — CID 139940018

IUPACbis(triethylazanium);bis(trifluoromethanesulfonate)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C6H15N.2CHF3O3S/c2*1-4-7(5-2)6-3;2*2-1(3,4)8(5,6)7/h2*4-6H2,1-3H3;2*(H,5,6,7)
InChIKeyLGPWCTWZLXNPGI-UHFFFAOYSA-N
MW502.54 g/mol
LogP-0.04
Rot. Bonds6

About bis(triethylazanium);bis(trifluoromethanesulfonate)

bis(triethylazanium);bis(trifluoromethanesulfonate) (PubChem CID 139940018) has the molecular formula C14H32F6N2O6S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is bis(triethylazanium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(triethylazanium);bis(trifluoromethanesulfonate)
PubChem CID139940018
Molecular FormulaC14H32F6N2O6S2
Molecular Weight502.54 g/mol
Exact Mass502.16
IUPAC Namebis(triethylazanium);bis(trifluoromethanesulfonate)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C6H15N.2CHF3O3S/c2*1-4-7(5-2)6-3;2*2-1(3,4)8(5,6)7/h2*4-6H2,1-3H3;2*(H,5,6,7)
InChIKeyLGPWCTWZLXNPGI-UHFFFAOYSA-N
XLogP-0.04
TPSA123.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(triethylazanium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(triethylazanium);bis(trifluoromethanesulfonate) (CID 139940018) is bis(triethylazanium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(triethylazanium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(triethylazanium);bis(trifluoromethanesulfonate) is CC[NH+](CC)CC.CC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(triethylazanium);bis(trifluoromethanesulfonate)?
The InChIKey is LGPWCTWZLXNPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15N.2CHF3O3S/c2*1-4-7(5-2)6-3;2*2-1(3,4)8(5,6)7/h2*4-6H2,1-3H3;2*(H,5,6,7).
What are the key properties of bis(triethylazanium);bis(trifluoromethanesulfonate)?
bis(triethylazanium);bis(trifluoromethanesulfonate) has a molecular weight of 502.54 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triethylazanium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139940018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).