dibutylazanium;trifluoromethanesulfonate

C9H20F3NO3S — CID 19751673

IUPACdibutylazanium;trifluoromethanesulfonate
SMILESCCCC[NH2+]CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H19N.CHF3O3S/c1-3-5-7-9-8-6-4-2;2-1(3,4)8(5,6)7/h9H,3-8H2,1-2H3;(H,5,6,7)
InChIKeyRTRNQNORUSFYRO-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.20
Rot. Bonds6

About dibutylazanium;trifluoromethanesulfonate

dibutylazanium;trifluoromethanesulfonate (PubChem CID 19751673) has the molecular formula C9H20F3NO3S and a molecular weight of 279.32 g/mol. Its IUPAC name is dibutylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedibutylazanium;trifluoromethanesulfonate
PubChem CID19751673
Molecular FormulaC9H20F3NO3S
Molecular Weight279.32 g/mol
Exact Mass279.11
IUPAC Namedibutylazanium;trifluoromethanesulfonate
SMILESCCCC[NH2+]CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H19N.CHF3O3S/c1-3-5-7-9-8-6-4-2;2-1(3,4)8(5,6)7/h9H,3-8H2,1-2H3;(H,5,6,7)
InChIKeyRTRNQNORUSFYRO-UHFFFAOYSA-N
XLogP1.20
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dibutylazanium;trifluoromethanesulfonate?
The IUPAC name of dibutylazanium;trifluoromethanesulfonate (CID 19751673) is dibutylazanium;trifluoromethanesulfonate.
What is the SMILES notation for dibutylazanium;trifluoromethanesulfonate?
The canonical SMILES for dibutylazanium;trifluoromethanesulfonate is CCCC[NH2+]CCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dibutylazanium;trifluoromethanesulfonate?
The InChIKey is RTRNQNORUSFYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.CHF3O3S/c1-3-5-7-9-8-6-4-2;2-1(3,4)8(5,6)7/h9H,3-8H2,1-2H3;(H,5,6,7).
What are the key properties of dibutylazanium;trifluoromethanesulfonate?
dibutylazanium;trifluoromethanesulfonate has a molecular weight of 279.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 19751673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).