2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate

C10H19BF4N2 — CID 140502403

IUPAC2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCCCCC1=NC=C[NH+]1C.F[B-](F)(F)F
InChIInChI=1S/C10H18N2.BF4/c1-3-4-5-6-7-10-11-8-9-12(10)2;2-1(3,4)5/h8-9H,3-7H2,1-2H3;/q;-1/p+1
InChIKeyIBZGKJRNEQFVMD-UHFFFAOYSA-O
MW254.08 g/mol
LogP2.65
Rot. Bonds5

About 2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate

2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate (PubChem CID 140502403) has the molecular formula C10H19BF4N2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate
PubChem CID140502403
Molecular FormulaC10H19BF4N2
Molecular Weight254.08 g/mol
Exact Mass254.16
IUPAC Name2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCCCCC1=NC=C[NH+]1C.F[B-](F)(F)F
InChIInChI=1S/C10H18N2.BF4/c1-3-4-5-6-7-10-11-8-9-12(10)2;2-1(3,4)5/h8-9H,3-7H2,1-2H3;/q;-1/p+1
InChIKeyIBZGKJRNEQFVMD-UHFFFAOYSA-O
XLogP2.65
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate?
The IUPAC name of 2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate (CID 140502403) is 2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate is CCCCCCC1=NC=C[NH+]1C.F[B-](F)(F)F.
What is the InChIKey of 2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate?
The InChIKey is IBZGKJRNEQFVMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2.BF4/c1-3-4-5-6-7-10-11-8-9-12(10)2;2-1(3,4)5/h8-9H,3-7H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate?
2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate has a molecular weight of 254.08 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 140502403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).