diethyl(propyl)azanium;trifluoromethanesulfonate

C8H18F3NO3S — CID 129160608

IUPACdiethyl(propyl)azanium;trifluoromethanesulfonate
SMILESCCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H17N.CHF3O3S/c1-4-7-8(5-2)6-3;2-1(3,4)8(5,6)7/h4-7H2,1-3H3;(H,5,6,7)
InChIKeyRRORKVSHYQKCPU-UHFFFAOYSA-N
MW265.30 g/mol
LogP0.37
Rot. Bonds4

About diethyl(propyl)azanium;trifluoromethanesulfonate

diethyl(propyl)azanium;trifluoromethanesulfonate (PubChem CID 129160608) has the molecular formula C8H18F3NO3S and a molecular weight of 265.30 g/mol. Its IUPAC name is diethyl(propyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediethyl(propyl)azanium;trifluoromethanesulfonate
PubChem CID129160608
Molecular FormulaC8H18F3NO3S
Molecular Weight265.30 g/mol
Exact Mass265.10
IUPAC Namediethyl(propyl)azanium;trifluoromethanesulfonate
SMILESCCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H17N.CHF3O3S/c1-4-7-8(5-2)6-3;2-1(3,4)8(5,6)7/h4-7H2,1-3H3;(H,5,6,7)
InChIKeyRRORKVSHYQKCPU-UHFFFAOYSA-N
XLogP0.37
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 diethyl(propyl)azanium;trifluoromethanesulfonate?
The IUPAC name of diethyl(propyl)azanium;trifluoromethanesulfonate (CID 129160608) is diethyl(propyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for diethyl(propyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for diethyl(propyl)azanium;trifluoromethanesulfonate is CCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diethyl(propyl)azanium;trifluoromethanesulfonate?
The InChIKey is RRORKVSHYQKCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.CHF3O3S/c1-4-7-8(5-2)6-3;2-1(3,4)8(5,6)7/h4-7H2,1-3H3;(H,5,6,7).
What are the key properties of diethyl(propyl)azanium;trifluoromethanesulfonate?
diethyl(propyl)azanium;trifluoromethanesulfonate has a molecular weight of 265.30 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(propyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 129160608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).