1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate

C7H14F3NO3S — CID 22020309

IUPAC1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H14N.CHF3O3S/c1-7(2)5-3-4-6-7;2-1(3,4)8(5,6)7/h3-6H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHMFDAGMIELWFEF-UHFFFAOYSA-M
MW249.25 g/mol
LogP0.91
Rot. Bonds

About 1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate

1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 22020309) has the molecular formula C7H14F3NO3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID22020309
Molecular FormulaC7H14F3NO3S
Molecular Weight249.25 g/mol
Exact Mass249.06
IUPAC Name1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H14N.CHF3O3S/c1-7(2)5-3-4-6-7;2-1(3,4)8(5,6)7/h3-6H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHMFDAGMIELWFEF-UHFFFAOYSA-M
XLogP0.91
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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 1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 22020309) is 1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate is C[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is HMFDAGMIELWFEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N.CHF3O3S/c1-7(2)5-3-4-6-7;2-1(3,4)8(5,6)7/h3-6H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate?
1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 249.25 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 22020309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).