tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium

C22H30NO3+ — CID 3096626

IUPACtert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
SMILESCC(C)(C)[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H30NO3/c1-21(2,3)23(4,5)16-17-26-20(24)22(25,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,25H,16-17H2,1-5H3/q+1
InChIKeyVHSYXGGBYPYXDB-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium

tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium (PubChem CID 3096626) has the molecular formula C22H30NO3+ and a molecular weight of 356.49 g/mol. Its IUPAC name is tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium.

Molecular Properties

Compound Nametert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
PubChem CID3096626
Molecular FormulaC22H30NO3+
Molecular Weight356.49 g/mol
Exact Mass356.22
IUPAC Nametert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
SMILESCC(C)(C)[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H30NO3/c1-21(2,3)23(4,5)16-17-26-20(24)22(25,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,25H,16-17H2,1-5H3/q+1
InChIKeyVHSYXGGBYPYXDB-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium
CID 21299458
2-[2-chloroethyl(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
CID 6453495
diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide
CID 167311681
(3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium
CID 3026595
cyanomethyl 2-hydroxy-2,2-diphenylacetate
CID 2672911
2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
CID 4841
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
chloro 2-hydroxy-2,2-diphenylacetate
CID 67237911
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 27931453
2-chloroethyl 2-methyl-2-phenylpropanoate
CID 12842805
2-ethoxyethyl 2-amino-2-phenylpropanoate
CID 62488733
3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate
CID 134109617

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium?
The IUPAC name of tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium (CID 3096626) is tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium.
What is the SMILES notation for tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium?
The canonical SMILES for tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium is CC(C)(C)[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium?
The InChIKey is VHSYXGGBYPYXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30NO3/c1-21(2,3)23(4,5)16-17-26-20(24)22(25,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,25H,16-17H2,1-5H3/q+1.
What are the key properties of tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium?
tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium has a molecular weight of 356.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium is sourced from PubChem (CID 3096626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).