oxido(oxo)borane;triethyl(phenyl)azanium

C12H20BNO2 — CID 14746837

IUPACoxido(oxo)borane;triethyl(phenyl)azanium
SMILESCC[N+](CC)(CC)c1ccccc1.O=B[O-]
InChIInChI=1S/C12H20N.BO2/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;2-1-3/h7-11H,4-6H2,1-3H3;/q+1;-1
InChIKeyVTRPXNMTZBPWBD-UHFFFAOYSA-N
MW221.11 g/mol
LogP1.37
Rot. Bonds4

About oxido(oxo)borane;triethyl(phenyl)azanium

oxido(oxo)borane;triethyl(phenyl)azanium (PubChem CID 14746837) has the molecular formula C12H20BNO2 and a molecular weight of 221.11 g/mol. Its IUPAC name is oxido(oxo)borane;triethyl(phenyl)azanium.

Molecular Properties

Compound Nameoxido(oxo)borane;triethyl(phenyl)azanium
PubChem CID14746837
Molecular FormulaC12H20BNO2
Molecular Weight221.11 g/mol
Exact Mass221.16
IUPAC Nameoxido(oxo)borane;triethyl(phenyl)azanium
SMILESCC[N+](CC)(CC)c1ccccc1.O=B[O-]
InChIInChI=1S/C12H20N.BO2/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;2-1-3/h7-11H,4-6H2,1-3H3;/q+1;-1
InChIKeyVTRPXNMTZBPWBD-UHFFFAOYSA-N
XLogP1.37
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 oxido(oxo)borane;triethyl(phenyl)azanium?
The IUPAC name of oxido(oxo)borane;triethyl(phenyl)azanium (CID 14746837) is oxido(oxo)borane;triethyl(phenyl)azanium.
What is the SMILES notation for oxido(oxo)borane;triethyl(phenyl)azanium?
The canonical SMILES for oxido(oxo)borane;triethyl(phenyl)azanium is CC[N+](CC)(CC)c1ccccc1.O=B[O-].
What is the InChIKey of oxido(oxo)borane;triethyl(phenyl)azanium?
The InChIKey is VTRPXNMTZBPWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.BO2/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;2-1-3/h7-11H,4-6H2,1-3H3;/q+1;-1.
What are the key properties of oxido(oxo)borane;triethyl(phenyl)azanium?
oxido(oxo)borane;triethyl(phenyl)azanium has a molecular weight of 221.11 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxido(oxo)borane;triethyl(phenyl)azanium is sourced from PubChem (CID 14746837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).