triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate

C13H19F12NO3S — CID 112758328

IUPACtriethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H19F9N.CHF3O3S/c1-4-22(5-2,6-3)8-7-9(13,14)10(15,16)11(17,18)12(19,20)21;2-1(3,4)8(5,6)7/h4-8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyQVEPCBUXZMPEDP-UHFFFAOYSA-M
MW497.34 g/mol
LogP4.77
Rot. Bonds8

About triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate

triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate (PubChem CID 112758328) has the molecular formula C13H19F12NO3S and a molecular weight of 497.34 g/mol. Its IUPAC name is triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametriethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate
PubChem CID112758328
Molecular FormulaC13H19F12NO3S
Molecular Weight497.34 g/mol
Exact Mass497.09
IUPAC Nametriethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H19F9N.CHF3O3S/c1-4-22(5-2,6-3)8-7-9(13,14)10(15,16)11(17,18)12(19,20)21;2-1(3,4)8(5,6)7/h4-8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyQVEPCBUXZMPEDP-UHFFFAOYSA-M
XLogP4.77
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.34
LogP ≤ 54.77
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate?
The IUPAC name of triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate (CID 112758328) is triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate is CC[N+](CC)(CC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate?
The InChIKey is QVEPCBUXZMPEDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19F9N.CHF3O3S/c1-4-22(5-2,6-3)8-7-9(13,14)10(15,16)11(17,18)12(19,20)21;2-1(3,4)8(5,6)7/h4-8H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate?
triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate has a molecular weight of 497.34 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 112758328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).