1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate

C11H21B3F12N2-2 — CID 173080776

IUPAC1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
SMILESCCCCCCn1cc[n+](C)c1C.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C11H21N2.3BF4/c1-4-5-6-7-8-13-10-9-12(3)11(13)2;3*2-1(3,4)5/h9-10H,4-8H2,1-3H3;;;/q+1;3*-1
InChIKeyHXTNDHZWABYAJG-UHFFFAOYSA-N
MW441.72 g/mol
LogP6.10
Rot. Bonds5

About 1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate

1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate (PubChem CID 173080776) has the molecular formula C11H21B3F12N2-2 and a molecular weight of 441.72 g/mol. Its IUPAC name is 1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate.

Molecular Properties

Compound Name1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
PubChem CID173080776
Molecular FormulaC11H21B3F12N2-2
Molecular Weight441.72 g/mol
Exact Mass442.18
IUPAC Name1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
SMILESCCCCCCn1cc[n+](C)c1C.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C11H21N2.3BF4/c1-4-5-6-7-8-13-10-9-12(3)11(13)2;3*2-1(3,4)5/h9-10H,4-8H2,1-3H3;;;/q+1;3*-1
InChIKeyHXTNDHZWABYAJG-UHFFFAOYSA-N
XLogP6.10
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.72
LogP ≤ 56.10
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_1', 'substructure': 'N/A'}

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Related Compounds

1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
CID 102311499
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane
CID 167565507
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate?
The IUPAC name of 1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate (CID 173080776) is 1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate.
What is the SMILES notation for 1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate?
The canonical SMILES for 1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate is CCCCCCn1cc[n+](C)c1C.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate?
The InChIKey is HXTNDHZWABYAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2.3BF4/c1-4-5-6-7-8-13-10-9-12(3)11(13)2;3*2-1(3,4)5/h9-10H,4-8H2,1-3H3;;;/q+1;3*-1.
What are the key properties of 1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate?
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate has a molecular weight of 441.72 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate is sourced from PubChem (CID 173080776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).