hydrogen borate;bis(tetraethylazanium);hydrate

C16H43BN2O4 — CID 158878583

IUPAChydrogen borate;bis(tetraethylazanium);hydrate
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O.[O-]B([O-])O
InChIInChI=1S/2C8H20N.BHO3.H2O/c2*1-5-9(6-2,7-3)8-4;2-1(3)4;/h2*5-8H2,1-4H3;2H;1H2/q2*+1;-2;
InChIKeyJCTDHVUFZPYPCY-UHFFFAOYSA-N
MW338.34 g/mol
LogP-0.37
Rot. Bonds8

About hydrogen borate;bis(tetraethylazanium);hydrate

hydrogen borate;bis(tetraethylazanium);hydrate (PubChem CID 158878583) has the molecular formula C16H43BN2O4 and a molecular weight of 338.34 g/mol. Its IUPAC name is hydrogen borate;bis(tetraethylazanium);hydrate.

Molecular Properties

Compound Namehydrogen borate;bis(tetraethylazanium);hydrate
PubChem CID158878583
Molecular FormulaC16H43BN2O4
Molecular Weight338.34 g/mol
Exact Mass338.33
IUPAC Namehydrogen borate;bis(tetraethylazanium);hydrate
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O.[O-]B([O-])O
InChIInChI=1S/2C8H20N.BHO3.H2O/c2*1-5-9(6-2,7-3)8-4;2-1(3)4;/h2*5-8H2,1-4H3;2H;1H2/q2*+1;-2;
InChIKeyJCTDHVUFZPYPCY-UHFFFAOYSA-N
XLogP-0.37
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
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

tris(tetraethylazanium);borate;hydrate
CID 162118496
hydroxylamine;tetraethylazanium;hydrate
CID 174752646
tetraethylazanium;fluoride;dihydrate
CID 2776564
methanol;tetraethylazanium;hydroxide
CID 159654840
dihydrogen phosphite;tetraethylazanium
CID 21284167
tetraethylazanium;trihydroxy(oxido)silane
CID 173007855
tetraethylazanium hydroxide
CID 6509
iron(2+);tetraethylazanium
CID 159930273
acetonitrile;oxalate;bis(tetraethylazanium)
CID 173440202
methylazanium;tetraethylazanium;chloride;iodide
CID 172809050
dihydroxy(oxo)phosphanium;tetraethylazanium
CID 175533770
phosphenous acid;tetraethylazanium
CID 14943914

Frequently Asked Questions

What is the IUPAC name of hydrogen borate;bis(tetraethylazanium);hydrate?
The IUPAC name of hydrogen borate;bis(tetraethylazanium);hydrate (CID 158878583) is hydrogen borate;bis(tetraethylazanium);hydrate.
What is the SMILES notation for hydrogen borate;bis(tetraethylazanium);hydrate?
The canonical SMILES for hydrogen borate;bis(tetraethylazanium);hydrate is CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O.[O-]B([O-])O.
What is the InChIKey of hydrogen borate;bis(tetraethylazanium);hydrate?
The InChIKey is JCTDHVUFZPYPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H20N.BHO3.H2O/c2*1-5-9(6-2,7-3)8-4;2-1(3)4;/h2*5-8H2,1-4H3;2H;1H2/q2*+1;-2;.
What are the key properties of hydrogen borate;bis(tetraethylazanium);hydrate?
hydrogen borate;bis(tetraethylazanium);hydrate has a molecular weight of 338.34 g/mol, XLogP of -0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen borate;bis(tetraethylazanium);hydrate is sourced from PubChem (CID 158878583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).