tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium)

C116H240B4N12O8 — CID 173041400

IUPACtetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium)
SMILESCCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-]
InChIInChI=1S/8C14H30N.4CBNO2/c8*1-3-4-5-6-7-9-12-15(2)13-10-8-11-14-15;4*3-1-2(4)5/h8*3-14H2,1-2H3;;;;/q8*+1;4*-2
InChIKeySTGYBNUIBHUAKM-UHFFFAOYSA-N
MW1974.52 g/mol
LogP20.85
Rot. Bonds56

About tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium)

tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium) (PubChem CID 173041400) has the molecular formula C116H240B4N12O8 and a molecular weight of 1974.52 g/mol. Its IUPAC name is tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium).

Molecular Properties

Compound Nametetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium)
PubChem CID173041400
Molecular FormulaC116H240B4N12O8
Molecular Weight1974.52 g/mol
Exact Mass1973.91
IUPAC Nametetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium)
SMILESCCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-]
InChIInChI=1S/8C14H30N.4CBNO2/c8*1-3-4-5-6-7-9-12-15(2)13-10-8-11-14-15;4*3-1-2(4)5/h8*3-14H2,1-2H3;;;;/q8*+1;4*-2
InChIKeySTGYBNUIBHUAKM-UHFFFAOYSA-N
XLogP20.85
TPSA279.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds56
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001974.52
LogP ≤ 520.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535

Frequently Asked Questions

What is the IUPAC name of tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium)?
The IUPAC name of tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium) (CID 173041400) is tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium).
What is the SMILES notation for tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium)?
The canonical SMILES for tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium) is CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.CCCCCCCC[N+]1(C)CCCCC1.N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].
What is the InChIKey of tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium)?
The InChIKey is STGYBNUIBHUAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/8C14H30N.4CBNO2/c8*1-3-4-5-6-7-9-12-15(2)13-10-8-11-14-15;4*3-1-2(4)5/h8*3-14H2,1-2H3;;;;/q8*+1;4*-2.
What are the key properties of tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium)?
tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium) has a molecular weight of 1974.52 g/mol, XLogP of 20.85, 56 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium) is sourced from PubChem (CID 173041400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).