2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide

C22H30BrNO2 — CID 3028235

IUPAC2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide
SMILESCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H30NO2.BrH/c1-4-23(5-2,6-3)17-18-25-22(24)21(19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7-16,21H,4-6,17-18H2,1-3H3;1H/q+1;/p-1
InChIKeyLXUXSZVNTNRQEJ-UHFFFAOYSA-M
MW420.39 g/mol
LogP1.24
Rot. Bonds9

About 2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide

2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide (PubChem CID 3028235) has the molecular formula C22H30BrNO2 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide
PubChem CID3028235
Molecular FormulaC22H30BrNO2
Molecular Weight420.39 g/mol
Exact Mass419.15
IUPAC Name2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide
SMILESCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H30NO2.BrH/c1-4-23(5-2,6-3)17-18-25-22(24)21(19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7-16,21H,4-6,17-18H2,1-3H3;1H/q+1;/p-1
InChIKeyLXUXSZVNTNRQEJ-UHFFFAOYSA-M
XLogP1.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-diphenylacetyl)oxy-N,N-diethylethanamine oxide
CID 134828224
2-(2,2-diphenylacetyl)oxyethyl-dimethylazanium
CID 3553500
(2,2-diphenylacetyl)oxymethyl 2,2-diphenylacetate
CID 15332487
2-(diethylamino)ethyl 2,2-diphenylacetate;hydron;chloride
CID 657315
diethyl-methyl-[2-[(2R,3R)-3-methyl-2-phenylpentanoyl]oxyethyl]azanium
CID 38989053
benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide
CID 134828179
2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
CID 21149401
ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
tris[(2,2-diphenylacetyl)oxy]stannyl 2,2-diphenylacetate
CID 141350105
2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate
CID 3753833
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide?
The IUPAC name of 2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide (CID 3028235) is 2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide.
What is the SMILES notation for 2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide?
The canonical SMILES for 2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide is CC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide?
The InChIKey is LXUXSZVNTNRQEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30NO2.BrH/c1-4-23(5-2,6-3)17-18-25-22(24)21(19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7-16,21H,4-6,17-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide?
2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide has a molecular weight of 420.39 g/mol, XLogP of 1.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide is sourced from PubChem (CID 3028235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).