1-hexylpyridin-1-ium tetrafluoroborate

C11H18BF4N — CID 2734181

IUPAC1-hexylpyridin-1-ium tetrafluoroborate
SMILESCCCCCC[n+]1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C11H18N.BF4/c1-2-3-4-6-9-12-10-7-5-8-11-12;2-1(3,4)5/h5,7-8,10-11H,2-4,6,9H2,1H3;/q+1;-1
InChIKeyLTMWUXUUPSUBPP-UHFFFAOYSA-N
MW251.08 g/mol
LogP3.85
Rot. Bonds5

About 1-hexylpyridin-1-ium tetrafluoroborate

1-hexylpyridin-1-ium tetrafluoroborate (PubChem CID 2734181) has the molecular formula C11H18BF4N and a molecular weight of 251.08 g/mol. Its IUPAC name is 1-hexylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-hexylpyridin-1-ium tetrafluoroborate
PubChem CID2734181
Molecular FormulaC11H18BF4N
Molecular Weight251.08 g/mol
Exact Mass251.15
IUPAC Name1-hexylpyridin-1-ium tetrafluoroborate
SMILESCCCCCC[n+]1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C11H18N.BF4/c1-2-3-4-6-9-12-10-7-5-8-11-12;2-1(3,4)5/h5,7-8,10-11H,2-4,6,9H2,1H3;/q+1;-1
InChIKeyLTMWUXUUPSUBPP-UHFFFAOYSA-N
XLogP3.85
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-hexylpyridin-1-ium tetrafluoroborate (CID 2734181) is 1-hexylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-hexylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-hexylpyridin-1-ium tetrafluoroborate is CCCCCC[n+]1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 1-hexylpyridin-1-ium tetrafluoroborate?
The InChIKey is LTMWUXUUPSUBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N.BF4/c1-2-3-4-6-9-12-10-7-5-8-11-12;2-1(3,4)5/h5,7-8,10-11H,2-4,6,9H2,1H3;/q+1;-1.
What are the key properties of 1-hexylpyridin-1-ium tetrafluoroborate?
1-hexylpyridin-1-ium tetrafluoroborate has a molecular weight of 251.08 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 2734181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).