1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate

C11H16F3NO3S — CID 23079882

IUPAC1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16N.CHF3O3S/c1-3-4-7-11-8-5-6-10(2)9-11;2-1(3,4)8(5,6)7/h5-6,8-9H,3-4,7H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySZBRISJDXSIRRE-UHFFFAOYSA-M
MW299.31 g/mol
LogP2.13
Rot. Bonds3

About 1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate

1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 23079882) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID23079882
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Name1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16N.CHF3O3S/c1-3-4-7-11-8-5-6-10(2)9-11;2-1(3,4)8(5,6)7/h5-6,8-9H,3-4,7H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySZBRISJDXSIRRE-UHFFFAOYSA-M
XLogP2.13
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate (CID 23079882) is 1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate is CCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is SZBRISJDXSIRRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.CHF3O3S/c1-3-4-7-11-8-5-6-10(2)9-11;2-1(3,4)8(5,6)7/h5-6,8-9H,3-4,7H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate?
1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 299.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 23079882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).