1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate

C14H23BN4O4 — CID 173499943

IUPAC1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate
SMILESCCCC[N+]1(C)CCCC1.N#CCC(C#N)(C#N)OOB([O-])O
InChIInChI=1S/C9H20N.C5H3BN3O4/c1-3-4-7-10(2)8-5-6-9-10;7-2-1-5(3-8,4-9)12-13-6(10)11/h3-9H2,1-2H3;10H,1H2/q+1;-1
InChIKeyJXKYRHHHIKMNCG-UHFFFAOYSA-N
MW322.17 g/mol
LogP-0.00
Rot. Bonds7

About 1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate

1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate (PubChem CID 173499943) has the molecular formula C14H23BN4O4 and a molecular weight of 322.17 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate
PubChem CID173499943
Molecular FormulaC14H23BN4O4
Molecular Weight322.17 g/mol
Exact Mass322.18
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate
SMILESCCCC[N+]1(C)CCCC1.N#CCC(C#N)(C#N)OOB([O-])O
InChIInChI=1S/C9H20N.C5H3BN3O4/c1-3-4-7-10(2)8-5-6-9-10;7-2-1-5(3-8,4-9)12-13-6(10)11/h3-9H2,1-2H3;10H,1H2/q+1;-1
InChIKeyJXKYRHHHIKMNCG-UHFFFAOYSA-N
XLogP-0.00
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(dioxidoboranylformonitrile);octakis(1-methyl-1-octylpiperidin-1-ium)
CID 173041400
CID 164677407
CID 164677407
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide
CID 121235734
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate
CID 89482927
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
4-(1-methylpyrrolidin-1-ium-1-yl)butan-1-ol
CID 68798681

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate (CID 173499943) is 1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate is CCCC[N+]1(C)CCCC1.N#CCC(C#N)(C#N)OOB([O-])O.
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate?
The InChIKey is JXKYRHHHIKMNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N.C5H3BN3O4/c1-3-4-7-10(2)8-5-6-9-10;7-2-1-5(3-8,4-9)12-13-6(10)11/h3-9H2,1-2H3;10H,1H2/q+1;-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate?
1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate has a molecular weight of 322.17 g/mol, XLogP of -0.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium;hydroxy(1,1,2-tricyanoethylperoxy)borinate is sourced from PubChem (CID 173499943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).