tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate

C40H76B2F4N8O3 — CID 175247115

IUPACtetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
SMILESCCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F.[O-]B([O-])[O-]
InChIInChI=1S/4C10H19N2.BF4.BO3/c4*1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3,4)5;2-1(3)4/h4*8-10H,3-7H2,1-2H3;;/q4*+1;-1;-3
InChIKeyKSUMUSCTDPYVLC-UHFFFAOYSA-N
MW814.72 g/mol
LogP4.92
Rot. Bonds20

About tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate

tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate (PubChem CID 175247115) has the molecular formula C40H76B2F4N8O3 and a molecular weight of 814.72 g/mol. Its IUPAC name is tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate.

Molecular Properties

Compound Nametetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
PubChem CID175247115
Molecular FormulaC40H76B2F4N8O3
Molecular Weight814.72 g/mol
Exact Mass814.62
IUPAC Nametetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
SMILESCCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F.[O-]B([O-])[O-]
InChIInChI=1S/4C10H19N2.BF4.BO3/c4*1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3,4)5;2-1(3)4/h4*8-10H,3-7H2,1-2H3;;/q4*+1;-1;-3
InChIKeyKSUMUSCTDPYVLC-UHFFFAOYSA-N
XLogP4.92
TPSA104.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500814.72
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)
CID 173015539
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-methyl-3-pentylimidazol-1-ium)
CID 173063535

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate?
The IUPAC name of tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate (CID 175247115) is tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate.
What is the SMILES notation for tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate?
The canonical SMILES for tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate is CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F.[O-]B([O-])[O-].
What is the InChIKey of tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate?
The InChIKey is KSUMUSCTDPYVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H19N2.BF4.BO3/c4*1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3,4)5;2-1(3)4/h4*8-10H,3-7H2,1-2H3;;/q4*+1;-1;-3.
What are the key properties of tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate?
tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate has a molecular weight of 814.72 g/mol, XLogP of 4.92, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate is sourced from PubChem (CID 175247115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).