bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium

C19H28BNO6 — CID 131737593

IUPACbis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.[O-]B(OCc1ccccc1O)OCc1ccccc1O
InChIInChI=1S/C14H14BO5.C5H14NO/c16-13-7-3-1-5-11(13)9-19-15(18)20-10-12-6-2-4-8-14(12)17;1-6(2,3)4-5-7/h1-8,16-17H,9-10H2;7H,4-5H2,1-3H3/q-1;+1
InChIKeyKPXBWLCFXDFZPW-UHFFFAOYSA-N
MW377.25 g/mol
LogP0.86
Rot. Bonds8

About bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium

bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 131737593) has the molecular formula C19H28BNO6 and a molecular weight of 377.25 g/mol. Its IUPAC name is bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namebis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium
PubChem CID131737593
Molecular FormulaC19H28BNO6
Molecular Weight377.25 g/mol
Exact Mass377.20
IUPAC Namebis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.[O-]B(OCc1ccccc1O)OCc1ccccc1O
InChIInChI=1S/C14H14BO5.C5H14NO/c16-13-7-3-1-5-11(13)9-19-15(18)20-10-12-6-2-4-8-14(12)17;1-6(2,3)4-5-7/h1-8,16-17H,9-10H2;7H,4-5H2,1-3H3/q-1;+1
InChIKeyKPXBWLCFXDFZPW-UHFFFAOYSA-N
XLogP0.86
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium (CID 131737593) is bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.[O-]B(OCc1ccccc1O)OCc1ccccc1O.
What is the InChIKey of bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is KPXBWLCFXDFZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BO5.C5H14NO/c16-13-7-3-1-5-11(13)9-19-15(18)20-10-12-6-2-4-8-14(12)17;1-6(2,3)4-5-7/h1-8,16-17H,9-10H2;7H,4-5H2,1-3H3/q-1;+1.
What are the key properties of bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium?
bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 377.25 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 131737593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).