1-hexylpyridin-1-ium;trifluoromethanesulfonate

C12H18F3NO3S — CID 2734249

IUPAC1-hexylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H18N.CHF3O3S/c1-2-3-4-6-9-12-10-7-5-8-11-12;2-1(3,4)8(5,6)7/h5,7-8,10-11H,2-4,6,9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyQFAUKQKOJVLHEL-UHFFFAOYSA-M
MW313.34 g/mol
LogP2.61
Rot. Bonds5

About 1-hexylpyridin-1-ium;trifluoromethanesulfonate

1-hexylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 2734249) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-hexylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-hexylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID2734249
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name1-hexylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H18N.CHF3O3S/c1-2-3-4-6-9-12-10-7-5-8-11-12;2-1(3,4)8(5,6)7/h5,7-8,10-11H,2-4,6,9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyQFAUKQKOJVLHEL-UHFFFAOYSA-M
XLogP2.61
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-hexylpyridin-1-ium;trifluoromethanesulfonate (CID 2734249) is 1-hexylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-hexylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-hexylpyridin-1-ium;trifluoromethanesulfonate is CCCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-hexylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is QFAUKQKOJVLHEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N.CHF3O3S/c1-2-3-4-6-9-12-10-7-5-8-11-12;2-1(3,4)8(5,6)7/h5,7-8,10-11H,2-4,6,9H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-hexylpyridin-1-ium;trifluoromethanesulfonate?
1-hexylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 313.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 2734249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).