heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride

C70H133BF4N14O3 — CID 175093615

IUPACheptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
SMILESCCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.[F-].[F-].[F-].[F-].[O-]B([O-])[O-]
InChIInChI=1S/7C10H19N2.BO3.4FH/c7*1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3)4;;;;/h7*8-10H,3-7H2,1-2H3;;4*1H/q7*+1;-3;;;;/p-4
InChIKeyZWOUNKQSLRLPCN-UHFFFAOYSA-J
MW1305.73 g/mol
LogP-2.68
Rot. Bonds35

About heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride

heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride (PubChem CID 175093615) has the molecular formula C70H133BF4N14O3 and a molecular weight of 1305.73 g/mol. Its IUPAC name is heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride.

Molecular Properties

Compound Nameheptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
PubChem CID175093615
Molecular FormulaC70H133BF4N14O3
Molecular Weight1305.73 g/mol
Exact Mass1305.07
IUPAC Nameheptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
SMILESCCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.[F-].[F-].[F-].[F-].[O-]B([O-])[O-]
InChIInChI=1S/7C10H19N2.BO3.4FH/c7*1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3)4;;;;/h7*8-10H,3-7H2,1-2H3;;4*1H/q7*+1;-3;;;;/p-4
InChIKeyZWOUNKQSLRLPCN-UHFFFAOYSA-J
XLogP-2.68
TPSA130.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms92
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001305.73
LogP ≤ 5-2.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
CID 175247115
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
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-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
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549

Frequently Asked Questions

What is the IUPAC name of heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride?
The IUPAC name of heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride (CID 175093615) is heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride.
What is the SMILES notation for heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride?
The canonical SMILES for heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride is CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.[F-].[F-].[F-].[F-].[O-]B([O-])[O-].
What is the InChIKey of heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride?
The InChIKey is ZWOUNKQSLRLPCN-UHFFFAOYSA-J. The full InChI is InChI=1S/7C10H19N2.BO3.4FH/c7*1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3)4;;;;/h7*8-10H,3-7H2,1-2H3;;4*1H/q7*+1;-3;;;;/p-4.
What are the key properties of heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride?
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride has a molecular weight of 1305.73 g/mol, XLogP of -2.68, 35 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride is sourced from PubChem (CID 175093615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).