1-butyl-4-hexylpyridin-1-ium tetrafluoroborate

C15H26BF4N — CID 87903585

IUPAC1-butyl-4-hexylpyridin-1-ium tetrafluoroborate
SMILESCCCCCCc1cc[n+](CCCC)cc1.F[B-](F)(F)F
InChIInChI=1S/C15H26N.BF4/c1-3-5-7-8-9-15-10-13-16(14-11-15)12-6-4-2;2-1(3,4)5/h10-11,13-14H,3-9,12H2,1-2H3;/q+1;-1
InChIKeyDYQGRXGWJSWURT-UHFFFAOYSA-N
MW307.18 g/mol
LogP5.20
Rot. Bonds8

About 1-butyl-4-hexylpyridin-1-ium tetrafluoroborate

1-butyl-4-hexylpyridin-1-ium tetrafluoroborate (PubChem CID 87903585) has the molecular formula C15H26BF4N and a molecular weight of 307.18 g/mol. Its IUPAC name is 1-butyl-4-hexylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-butyl-4-hexylpyridin-1-ium tetrafluoroborate
PubChem CID87903585
Molecular FormulaC15H26BF4N
Molecular Weight307.18 g/mol
Exact Mass307.21
IUPAC Name1-butyl-4-hexylpyridin-1-ium tetrafluoroborate
SMILESCCCCCCc1cc[n+](CCCC)cc1.F[B-](F)(F)F
InChIInChI=1S/C15H26N.BF4/c1-3-5-7-8-9-15-10-13-16(14-11-15)12-6-4-2;2-1(3,4)5/h10-11,13-14H,3-9,12H2,1-2H3;/q+1;-1
InChIKeyDYQGRXGWJSWURT-UHFFFAOYSA-N
XLogP5.20
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.18
LogP ≤ 55.20
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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Related Compounds

1-butyl-4-pentylpyridin-1-ium
CID 69385762
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600
1-decyl-4-tridecylpyridin-1-ium chloride
CID 11362636

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hexylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-butyl-4-hexylpyridin-1-ium tetrafluoroborate (CID 87903585) is 1-butyl-4-hexylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-butyl-4-hexylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-butyl-4-hexylpyridin-1-ium tetrafluoroborate is CCCCCCc1cc[n+](CCCC)cc1.F[B-](F)(F)F.
What is the InChIKey of 1-butyl-4-hexylpyridin-1-ium tetrafluoroborate?
The InChIKey is DYQGRXGWJSWURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N.BF4/c1-3-5-7-8-9-15-10-13-16(14-11-15)12-6-4-2;2-1(3,4)5/h10-11,13-14H,3-9,12H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-4-hexylpyridin-1-ium tetrafluoroborate?
1-butyl-4-hexylpyridin-1-ium tetrafluoroborate has a molecular weight of 307.18 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hexylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 87903585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).