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

C24H90B12N2O36 — CID 172841761

IUPACboric acid;bis(N,N-dibutylbutan-1-amine)
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O
InChIInChI=1S/2C12H27N.12BH3O3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;12*2-1(3)4/h2*4-12H2,1-3H3;12*2-4H
InChIKeyWWQQTQQJSUTWJO-UHFFFAOYSA-N
MW1112.71 g/mol
LogP-17.24
Rot. Bonds18

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

boric acid;bis(N,N-dibutylbutan-1-amine) (PubChem CID 172841761) has the molecular formula C24H90B12N2O36 and a molecular weight of 1112.71 g/mol. Its IUPAC name is boric acid;bis(N,N-dibutylbutan-1-amine).

Molecular Properties

Compound Nameboric acid;bis(N,N-dibutylbutan-1-amine)
PubChem CID172841761
Molecular FormulaC24H90B12N2O36
Molecular Weight1112.71 g/mol
Exact Mass1114.64
IUPAC Nameboric acid;bis(N,N-dibutylbutan-1-amine)
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O
InChIInChI=1S/2C12H27N.12BH3O3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;12*2-1(3)4/h2*4-12H2,1-3H3;12*2-4H
InChIKeyWWQQTQQJSUTWJO-UHFFFAOYSA-N
XLogP-17.24
TPSA734.76 Ų
H-Bond Donors36
H-Bond Acceptors38
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.71
LogP ≤ 5-17.24
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze boric acid;bis(N,N-dibutylbutan-1-amine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)
CID 172735014
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,N-dibutylpentadecan-1-amine
CID 4175227
N,N-dipropylbutan-1-amine;hydrofluoride
CID 19783533

Frequently Asked Questions

What is the IUPAC name of boric acid;bis(N,N-dibutylbutan-1-amine)?
The IUPAC name of boric acid;bis(N,N-dibutylbutan-1-amine) (CID 172841761) is boric acid;bis(N,N-dibutylbutan-1-amine).
What is the SMILES notation for boric acid;bis(N,N-dibutylbutan-1-amine)?
The canonical SMILES for boric acid;bis(N,N-dibutylbutan-1-amine) is CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.
What is the InChIKey of boric acid;bis(N,N-dibutylbutan-1-amine)?
The InChIKey is WWQQTQQJSUTWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.12BH3O3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;12*2-1(3)4/h2*4-12H2,1-3H3;12*2-4H.
What are the key properties of boric acid;bis(N,N-dibutylbutan-1-amine)?
boric acid;bis(N,N-dibutylbutan-1-amine) has a molecular weight of 1112.71 g/mol, XLogP of -17.24, 18 rotatable bonds, 36 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;bis(N,N-dibutylbutan-1-amine) is sourced from PubChem (CID 172841761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).