1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate

C16H31BF4N2 — CID 46226173

IUPAC1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C16H31N2.BF4/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3,4)5/h14-16H,3-13H2,1-2H3;/q+1;-1
InChIKeyDXBLSHGDRZIBJZ-UHFFFAOYSA-N
MW338.24 g/mol
LogP5.53
Rot. Bonds11

About 1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate

1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate (PubChem CID 46226173) has the molecular formula C16H31BF4N2 and a molecular weight of 338.24 g/mol. Its IUPAC name is 1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
PubChem CID46226173
Molecular FormulaC16H31BF4N2
Molecular Weight338.24 g/mol
Exact Mass338.25
IUPAC Name1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C16H31N2.BF4/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3,4)5/h14-16H,3-13H2,1-2H3;/q+1;-1
InChIKeyDXBLSHGDRZIBJZ-UHFFFAOYSA-N
XLogP5.53
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.24
LogP ≤ 55.53
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-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
CID 175247115
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium
CID 102360501
1-decyl-3-methylimidazol-3-ium thiocyanate
CID 23105183

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate?
The IUPAC name of 1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate (CID 46226173) is 1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate?
The canonical SMILES for 1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate is CCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F.
What is the InChIKey of 1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate?
The InChIKey is DXBLSHGDRZIBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2.BF4/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3,4)5/h14-16H,3-13H2,1-2H3;/q+1;-1.
What are the key properties of 1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate?
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate has a molecular weight of 338.24 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 46226173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).