1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate

C11H18BF4N — CID 87942549

IUPAC1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate
SMILESCCCC[n+]1ccc(C)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C11H18N.BF4/c1-4-5-7-12-8-6-10(2)11(3)9-12;2-1(3,4)5/h6,8-9H,4-5,7H2,1-3H3;/q+1;-1
InChIKeyIULWTCFENQTSPW-UHFFFAOYSA-N
MW251.08 g/mol
LogP3.69
Rot. Bonds3

About 1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate

1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate (PubChem CID 87942549) has the molecular formula C11H18BF4N and a molecular weight of 251.08 g/mol. Its IUPAC name is 1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate
PubChem CID87942549
Molecular FormulaC11H18BF4N
Molecular Weight251.08 g/mol
Exact Mass251.15
IUPAC Name1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate
SMILESCCCC[n+]1ccc(C)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C11H18N.BF4/c1-4-5-7-12-8-6-10(2)11(3)9-12;2-1(3,4)5/h6,8-9H,4-5,7H2,1-3H3;/q+1;-1
InChIKeyIULWTCFENQTSPW-UHFFFAOYSA-N
XLogP3.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-1-octylpyridin-1-ium
CID 69395845
3,4-dimethyl-1-octadecylpyridin-1-ium bromide
CID 86082407
1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide
CID 174105893
1-butyl-4-methylpyridin-1-ium;copper;tetrafluoroborate
CID 87482027
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium
CID 158640296
sodium;1-butyl-4-methylpyridin-1-ium;hydride;tetrafluoroborate
CID 173026044
3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
CID 172537315
1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium
CID 24742172
1-butyl-4-hexylpyridin-1-ium tetrafluoroborate
CID 87903585
1-butyl-3,4-didodecylpyridin-1-ium
CID 69389005
1-butyl-4-phenylpyridin-1-ium
CID 14317875
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate (CID 87942549) is 1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate is CCCC[n+]1ccc(C)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of 1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate?
The InChIKey is IULWTCFENQTSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N.BF4/c1-4-5-7-12-8-6-10(2)11(3)9-12;2-1(3,4)5/h6,8-9H,4-5,7H2,1-3H3;/q+1;-1.
What are the key properties of 1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate?
1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate has a molecular weight of 251.08 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 87942549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).