tris(tetraethylazanium);borate;hydrate

C24H62BN3O4 — CID 162118496

IUPACtris(tetraethylazanium);borate;hydrate
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O.[O-]B([O-])[O-]
InChIInChI=1S/3C8H20N.BO3.H2O/c3*1-5-9(6-2,7-3)8-4;2-1(3)4;/h3*5-8H2,1-4H3;;1H2/q3*+1;-3;
InChIKeyZHBZQVCSYWZNOV-UHFFFAOYSA-N
MW467.59 g/mol
LogP0.88
Rot. Bonds12

About tris(tetraethylazanium);borate;hydrate

tris(tetraethylazanium);borate;hydrate (PubChem CID 162118496) has the molecular formula C24H62BN3O4 and a molecular weight of 467.59 g/mol. Its IUPAC name is tris(tetraethylazanium);borate;hydrate.

Molecular Properties

Compound Nametris(tetraethylazanium);borate;hydrate
PubChem CID162118496
Molecular FormulaC24H62BN3O4
Molecular Weight467.59 g/mol
Exact Mass467.48
IUPAC Nametris(tetraethylazanium);borate;hydrate
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O.[O-]B([O-])[O-]
InChIInChI=1S/3C8H20N.BO3.H2O/c3*1-5-9(6-2,7-3)8-4;2-1(3)4;/h3*5-8H2,1-4H3;;1H2/q3*+1;-3;
InChIKeyZHBZQVCSYWZNOV-UHFFFAOYSA-N
XLogP0.88
TPSA100.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydrogen borate;bis(tetraethylazanium);hydrate
CID 158878583
tetraethylazanium;fluoride;dihydrate
CID 2776564
iron(2+);tetraethylazanium
CID 159930273
tetraethylazanium hydroxide
CID 6509
tris(2-cyanoethyl(triethyl)azanium);borate
CID 159626524
hydroxylamine;tetraethylazanium;hydrate
CID 174752646
methanol;tetraethylazanium;hydroxide
CID 159654840
methylazanium;tetraethylazanium;chloride;iodide
CID 172809050
tetraethylazanium;trihydroxy(oxido)silane
CID 173007855
dihydrogen phosphite;tetraethylazanium
CID 21284167
tetraethylazanium;thiocyanic acid
CID 87060166
dioxido(phenyl)borane;bis(tetraethylazanium)
CID 141151570

Frequently Asked Questions

What is the IUPAC name of tris(tetraethylazanium);borate;hydrate?
The IUPAC name of tris(tetraethylazanium);borate;hydrate (CID 162118496) is tris(tetraethylazanium);borate;hydrate.
What is the SMILES notation for tris(tetraethylazanium);borate;hydrate?
The canonical SMILES for tris(tetraethylazanium);borate;hydrate is CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O.[O-]B([O-])[O-].
What is the InChIKey of tris(tetraethylazanium);borate;hydrate?
The InChIKey is ZHBZQVCSYWZNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H20N.BO3.H2O/c3*1-5-9(6-2,7-3)8-4;2-1(3)4;/h3*5-8H2,1-4H3;;1H2/q3*+1;-3;.
What are the key properties of tris(tetraethylazanium);borate;hydrate?
tris(tetraethylazanium);borate;hydrate has a molecular weight of 467.59 g/mol, XLogP of 0.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tetraethylazanium);borate;hydrate is sourced from PubChem (CID 162118496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).