tetramethylazanium;4,4,4-triphenylbutoxyboronic acid

C26H35BNO3+ — CID 19790640

IUPACtetramethylazanium;4,4,4-triphenylbutoxyboronic acid
SMILESC[N+](C)(C)C.OB(O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23BO3.C4H12N/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-5(2,3)4/h1-9,11-16,24-25H,10,17-18H2;1-4H3/q;+1
InChIKeyHUOGKDWNVNJRBL-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.11
Rot. Bonds8

About tetramethylazanium;4,4,4-triphenylbutoxyboronic acid

tetramethylazanium;4,4,4-triphenylbutoxyboronic acid (PubChem CID 19790640) has the molecular formula C26H35BNO3+ and a molecular weight of 420.38 g/mol. Its IUPAC name is tetramethylazanium;4,4,4-triphenylbutoxyboronic acid.

Molecular Properties

Compound Nametetramethylazanium;4,4,4-triphenylbutoxyboronic acid
PubChem CID19790640
Molecular FormulaC26H35BNO3+
Molecular Weight420.38 g/mol
Exact Mass420.27
IUPAC Nametetramethylazanium;4,4,4-triphenylbutoxyboronic acid
SMILESC[N+](C)(C)C.OB(O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23BO3.C4H12N/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-5(2,3)4/h1-9,11-16,24-25H,10,17-18H2;1-4H3/q;+1
InChIKeyHUOGKDWNVNJRBL-UHFFFAOYSA-N
XLogP4.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;4,4,4-triphenylbutoxyboronic acid
CID 173103949
[6-(4-fluorophenyl)-6,6-diphenylhexoxy]boronic acid
CID 174057043
diazanium;dioxido(4,4,4-triphenylbutoxy)borane
CID 67565770
6,6,6-tris(4-chlorophenyl)hexoxyboronic acid
CID 172634152
methyl-oxo-(4,4,4-triphenylbutoxy)phosphanium
CID 162300033
CID 158585281
CID 158585281
[dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid
CID 67649725
13,13,13-triphenyltridecan-1-ol
CID 150406449
4,4,4-triphenylbutyl 3-oxobutanoate
CID 174480390
CID 123237849
CID 123237849
tributyl(4,4,4-triphenylbutyl)azanium
CID 118467118
dioxido(4,4,4-triphenylbutyl)borane;bis(tetraethylazanium)
CID 156778480

Frequently Asked Questions

What is the IUPAC name of tetramethylazanium;4,4,4-triphenylbutoxyboronic acid?
The IUPAC name of tetramethylazanium;4,4,4-triphenylbutoxyboronic acid (CID 19790640) is tetramethylazanium;4,4,4-triphenylbutoxyboronic acid.
What is the SMILES notation for tetramethylazanium;4,4,4-triphenylbutoxyboronic acid?
The canonical SMILES for tetramethylazanium;4,4,4-triphenylbutoxyboronic acid is C[N+](C)(C)C.OB(O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tetramethylazanium;4,4,4-triphenylbutoxyboronic acid?
The InChIKey is HUOGKDWNVNJRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BO3.C4H12N/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-5(2,3)4/h1-9,11-16,24-25H,10,17-18H2;1-4H3/q;+1.
What are the key properties of tetramethylazanium;4,4,4-triphenylbutoxyboronic acid?
tetramethylazanium;4,4,4-triphenylbutoxyboronic acid has a molecular weight of 420.38 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethylazanium;4,4,4-triphenylbutoxyboronic acid is sourced from PubChem (CID 19790640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).