[2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide

C27H32BrNO2 — CID 24833116

IUPAC[2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide
SMILESCC[N+](C)(CC)C(COC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H32NO2.BrH/c1-4-28(3,5-2)25(22-15-9-6-10-16-22)21-30-27(29)26(23-17-11-7-12-18-23)24-19-13-8-14-20-24;/h6-20,25-26H,4-5,21H2,1-3H3;1H/q+1;/p-1
InChIKeyXCKJQDINEYRWRE-UHFFFAOYSA-M
MW482.46 g/mol
LogP2.59
Rot. Bonds9

About [2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide

[2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide (PubChem CID 24833116) has the molecular formula C27H32BrNO2 and a molecular weight of 482.46 g/mol. Its IUPAC name is [2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide.

Molecular Properties

Compound Name[2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide
PubChem CID24833116
Molecular FormulaC27H32BrNO2
Molecular Weight482.46 g/mol
Exact Mass481.16
IUPAC Name[2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide
SMILESCC[N+](C)(CC)C(COC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H32NO2.BrH/c1-4-28(3,5-2)25(22-15-9-6-10-16-22)21-30-27(29)26(23-17-11-7-12-18-23)24-19-13-8-14-20-24;/h6-20,25-26H,4-5,21H2,1-3H3;1H/q+1;/p-1
InChIKeyXCKJQDINEYRWRE-UHFFFAOYSA-M
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide?
The IUPAC name of [2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide (CID 24833116) is [2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide.
What is the SMILES notation for [2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide?
The canonical SMILES for [2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide is CC[N+](C)(CC)C(COC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide?
The InChIKey is XCKJQDINEYRWRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32NO2.BrH/c1-4-28(3,5-2)25(22-15-9-6-10-16-22)21-30-27(29)26(23-17-11-7-12-18-23)24-19-13-8-14-20-24;/h6-20,25-26H,4-5,21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide?
[2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethyl-methylazanium bromide has a molecular weight of 482.46 g/mol, XLogP of 2.59, 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)oxy-1-phenylethyl]-diethyl-methylazanium bromide is sourced from PubChem (CID 24833116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).