bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane

C6H16BNO4 — CID 14746835

IUPACbis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane
SMILESC[N+](C)(CCO)CCO.O=B[O-]
InChIInChI=1S/C6H16NO2.BO2/c1-7(2,3-5-8)4-6-9;2-1-3/h8-9H,3-6H2,1-2H3;/q+1;-1
InChIKeyLRVJJRGZQOOPEJ-UHFFFAOYSA-N
MW177.01 g/mol
LogP-2.64
Rot. Bonds4

About bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane

bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane (PubChem CID 14746835) has the molecular formula C6H16BNO4 and a molecular weight of 177.01 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane
PubChem CID14746835
Molecular FormulaC6H16BNO4
Molecular Weight177.01 g/mol
Exact Mass177.12
IUPAC Namebis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane
SMILESC[N+](C)(CCO)CCO.O=B[O-]
InChIInChI=1S/C6H16NO2.BO2/c1-7(2,3-5-8)4-6-9;2-1-3/h8-9H,3-6H2,1-2H3;/q+1;-1
InChIKeyLRVJJRGZQOOPEJ-UHFFFAOYSA-N
XLogP-2.64
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.01
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane?
The IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane (CID 14746835) is bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane.
What is the SMILES notation for bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane?
The canonical SMILES for bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane is C[N+](C)(CCO)CCO.O=B[O-].
What is the InChIKey of bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane?
The InChIKey is LRVJJRGZQOOPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16NO2.BO2/c1-7(2,3-5-8)4-6-9;2-1-3/h8-9H,3-6H2,1-2H3;/q+1;-1.
What are the key properties of bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane?
bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane has a molecular weight of 177.01 g/mol, XLogP of -2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-dimethylazanium;oxido(oxo)borane is sourced from PubChem (CID 14746835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).