4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate

C11H21BF4N2 — CID 158797534

IUPAC4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCCCCC1=C[NH+](C)C(C)=N1.F[B-](F)(F)F
InChIInChI=1S/C11H20N2.BF4/c1-4-5-6-7-8-11-9-13(3)10(2)12-11;2-1(3,4)5/h9H,4-8H2,1-3H3;/q;-1/p+1
InChIKeyITAWZXZILDDNSY-UHFFFAOYSA-O
MW268.11 g/mol
LogP3.04
Rot. Bonds5

About 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate

4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate (PubChem CID 158797534) has the molecular formula C11H21BF4N2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate
PubChem CID158797534
Molecular FormulaC11H21BF4N2
Molecular Weight268.11 g/mol
Exact Mass268.17
IUPAC Name4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCCCCC1=C[NH+](C)C(C)=N1.F[B-](F)(F)F
InChIInChI=1S/C11H20N2.BF4/c1-4-5-6-7-8-11-9-13(3)10(2)12-11;2-1(3,4)5/h9H,4-8H2,1-3H3;/q;-1/p+1
InChIKeyITAWZXZILDDNSY-UHFFFAOYSA-O
XLogP3.04
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.04
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 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate?
The IUPAC name of 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate (CID 158797534) is 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate is CCCCCCC1=C[NH+](C)C(C)=N1.F[B-](F)(F)F.
What is the InChIKey of 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate?
The InChIKey is ITAWZXZILDDNSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2.BF4/c1-4-5-6-7-8-11-9-13(3)10(2)12-11;2-1(3,4)5/h9H,4-8H2,1-3H3;/q;-1/p+1.
What are the key properties of 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate?
4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate has a molecular weight of 268.11 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 158797534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).