chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)

C24H78B12Cl12N2O36 — CID 172735014

IUPACchlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl
InChIInChI=1S/2C12H27N.12BClH2O3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;12*2-5-1(3)4/h2*4-12H2,1-3H3;12*3-4H
InChIKeyIHTOTKKZGUIGSJ-UHFFFAOYSA-N
MW1526.05 g/mol
LogP-3.11
Rot. Bonds30

About chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)

chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine) (PubChem CID 172735014) has the molecular formula C24H78B12Cl12N2O36 and a molecular weight of 1526.05 g/mol. Its IUPAC name is chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine).

Molecular Properties

Compound Namechlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)
PubChem CID172735014
Molecular FormulaC24H78B12Cl12N2O36
Molecular Weight1526.05 g/mol
Exact Mass1522.17
IUPAC Namechlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl
InChIInChI=1S/2C12H27N.12BClH2O3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;12*2-5-1(3)4/h2*4-12H2,1-3H3;12*3-4H
InChIKeyIHTOTKKZGUIGSJ-UHFFFAOYSA-N
XLogP-3.11
TPSA602.76 Ų
H-Bond Donors24
H-Bond Acceptors38
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.05
LogP ≤ 5-3.11
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

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Related Compounds

boric acid;bis(N,N-dibutylbutan-1-amine)
CID 172841761
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
N,N-dibutylbutan-1-amine;trihydrate
CID 173345147
N,N-dibutylbutan-1-amine;tetrahydrate
CID 172865997
N,N,N',N'-tetrabutylethane-1,2-diamine
CID 5224972
8-[butyl(8-hydroxyoctyl)amino]octan-1-ol
CID 139645633
6-(dibutylamino)hexan-1-ol
CID 22218557
N,N-dibutylbutan-1-amine;molecular hydrogen
CID 174513596
bromomethane;N,N-dibutylbutan-1-amine
CID 87916924
2-[butyl(2-hydroxyethyl)amino]ethanol
CID 23103220
N-butyl-N-undecyldodecan-1-amine
CID 168880724
N-butyl-N-dodecyldodecan-1-amine;ethane
CID 177188855

Frequently Asked Questions

What is the IUPAC name of chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)?
The IUPAC name of chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine) (CID 172735014) is chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine).
What is the SMILES notation for chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)?
The canonical SMILES for chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine) is CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.OB(O)OCl.
What is the InChIKey of chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)?
The InChIKey is IHTOTKKZGUIGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.12BClH2O3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;12*2-5-1(3)4/h2*4-12H2,1-3H3;12*3-4H.
What are the key properties of chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)?
chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine) has a molecular weight of 1526.05 g/mol, XLogP of -3.11, 30 rotatable bonds, 24 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine) is sourced from PubChem (CID 172735014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).