1-hexyl-1-methylimidazol-1-ium tetrafluoroborate

C10H19BF4N2 — CID 87528278

IUPAC1-hexyl-1-methylimidazol-1-ium tetrafluoroborate
SMILESCCCCCC[N+]1(C)C=CN=C1.F[B-](F)(F)F
InChIInChI=1S/C10H19N2.BF4/c1-3-4-5-6-8-12(2)9-7-11-10-12;2-1(3,4)5/h7,9-10H,3-6,8H2,1-2H3;/q+1;-1
InChIKeyVTPDEFLKPRXCEC-UHFFFAOYSA-N
MW254.08 g/mol
LogP3.83
Rot. Bonds5

About 1-hexyl-1-methylimidazol-1-ium tetrafluoroborate

1-hexyl-1-methylimidazol-1-ium tetrafluoroborate (PubChem CID 87528278) has the molecular formula C10H19BF4N2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 1-hexyl-1-methylimidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-hexyl-1-methylimidazol-1-ium tetrafluoroborate
PubChem CID87528278
Molecular FormulaC10H19BF4N2
Molecular Weight254.08 g/mol
Exact Mass254.16
IUPAC Name1-hexyl-1-methylimidazol-1-ium tetrafluoroborate
SMILESCCCCCC[N+]1(C)C=CN=C1.F[B-](F)(F)F
InChIInChI=1S/C10H19N2.BF4/c1-3-4-5-6-8-12(2)9-7-11-10-12;2-1(3,4)5/h7,9-10H,3-6,8H2,1-2H3;/q+1;-1
InChIKeyVTPDEFLKPRXCEC-UHFFFAOYSA-N
XLogP3.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-methylimidazol-1-ium tetrafluoroborate?
The IUPAC name of 1-hexyl-1-methylimidazol-1-ium tetrafluoroborate (CID 87528278) is 1-hexyl-1-methylimidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-hexyl-1-methylimidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1-hexyl-1-methylimidazol-1-ium tetrafluoroborate is CCCCCC[N+]1(C)C=CN=C1.F[B-](F)(F)F.
What is the InChIKey of 1-hexyl-1-methylimidazol-1-ium tetrafluoroborate?
The InChIKey is VTPDEFLKPRXCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2.BF4/c1-3-4-5-6-8-12(2)9-7-11-10-12;2-1(3,4)5/h7,9-10H,3-6,8H2,1-2H3;/q+1;-1.
What are the key properties of 1-hexyl-1-methylimidazol-1-ium tetrafluoroborate?
1-hexyl-1-methylimidazol-1-ium tetrafluoroborate has a molecular weight of 254.08 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-methylimidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 87528278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).