2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate

C27H36BNO4 — CID 173335294

IUPAC2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate
SMILESCCC(c1ccccc1)C(OB([O-])O)(c1ccccc1)c1ccccc1.C[N+](C)(C)CCO
InChIInChI=1S/C22H22BO3.C5H14NO/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-6(2,3)4-5-7/h3-17,21,24H,2H2,1H3;7H,4-5H2,1-3H3/q-1;+1
InChIKeyFFWYVTJLTIBCDS-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.16
Rot. Bonds9

About 2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate

2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate (PubChem CID 173335294) has the molecular formula C27H36BNO4 and a molecular weight of 449.40 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate
PubChem CID173335294
Molecular FormulaC27H36BNO4
Molecular Weight449.40 g/mol
Exact Mass449.27
IUPAC Name2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate
SMILESCCC(c1ccccc1)C(OB([O-])O)(c1ccccc1)c1ccccc1.C[N+](C)(C)CCO
InChIInChI=1S/C22H22BO3.C5H14NO/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-6(2,3)4-5-7/h3-17,21,24H,2H2,1H3;7H,4-5H2,1-3H3/q-1;+1
InChIKeyFFWYVTJLTIBCDS-UHFFFAOYSA-N
XLogP3.16
TPSA72.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.16
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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Related Compounds

sodium;hydride;1,1,2-triphenylbutoxyboronic acid
CID 173273696
dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)
CID 67933329
1,1,2-triphenyloctoxyboronic acid
CID 70257152
1-[4-(2-hydroxyethoxy)phenyl]-1,2-diphenylbutan-1-ol
CID 20558061
1,1,2-tris(3-bromophenyl)butoxyboronic acid
CID 69257254
1,1,2-triphenylbutylphosphane
CID 19027387
(1S,2R)-1-(4-fluorophenyl)-1,2-diphenylbutan-1-ol
CID 139051380
(1S,2S)-1-(2-methylphenyl)-1,2-diphenylbutan-1-ol
CID 139051359
2-hydroxyethyl(trimethyl)azanium;phenylphosphane
CID 174845713
(3-hydroxy-3-phenylpropyl)-trimethylazanium
CID 3026695
bis[(2-hydroxyphenyl)methoxy]borinate;2-hydroxyethyl(trimethyl)azanium
CID 131737593
tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
CID 140907134

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate (CID 173335294) is 2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate is CCC(c1ccccc1)C(OB([O-])O)(c1ccccc1)c1ccccc1.C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate?
The InChIKey is FFWYVTJLTIBCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BO3.C5H14NO/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-6(2,3)4-5-7/h3-17,21,24H,2H2,1H3;7H,4-5H2,1-3H3/q-1;+1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate?
2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate has a molecular weight of 449.40 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;hydroxy(1,1,2-triphenylbutoxy)borinate is sourced from PubChem (CID 173335294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).