octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)

C116H216B4N20O8 — CID 173015539

IUPACoctakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)
SMILESCCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-]
InChIInChI=1S/8C14H27N2.4CBNO2/c8*1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;4*3-1-2(4)5/h8*12-14H,3-11H2,1-2H3;;;;/q8*+1;4*-2
InChIKeyXMXPILQSEGCQGJ-UHFFFAOYSA-N
MW2062.38 g/mol
LogP16.66
Rot. Bonds72

About octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)

octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile) (PubChem CID 173015539) has the molecular formula C116H216B4N20O8 and a molecular weight of 2062.38 g/mol. Its IUPAC name is octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile).

Molecular Properties

Compound Nameoctakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)
PubChem CID173015539
Molecular FormulaC116H216B4N20O8
Molecular Weight2062.38 g/mol
Exact Mass2061.75
IUPAC Nameoctakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)
SMILESCCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-]
InChIInChI=1S/8C14H27N2.4CBNO2/c8*1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;4*3-1-2(4)5/h8*12-14H,3-11H2,1-2H3;;;;/q8*+1;4*-2
InChIKeyXMXPILQSEGCQGJ-UHFFFAOYSA-N
XLogP16.66
TPSA350.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds72
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002062.38
LogP ≤ 516.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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

heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
1-decyl-3-methylimidazol-3-ium thiocyanate
CID 23105183
tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate
CID 173091224
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
CID 175247115
cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium
CID 87338806
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123

Frequently Asked Questions

What is the IUPAC name of octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)?
The IUPAC name of octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile) (CID 173015539) is octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile).
What is the SMILES notation for octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)?
The canonical SMILES for octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile) is CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCn1cc[n+](C)c1.N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].
What is the InChIKey of octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)?
The InChIKey is XMXPILQSEGCQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/8C14H27N2.4CBNO2/c8*1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;4*3-1-2(4)5/h8*12-14H,3-11H2,1-2H3;;;;/q8*+1;4*-2.
What are the key properties of octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)?
octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile) has a molecular weight of 2062.38 g/mol, XLogP of 16.66, 72 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile) is sourced from PubChem (CID 173015539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).