2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium

C20H26NO2+ — CID 21299458

IUPAC2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium
SMILESCC(C(=O)OCC[N+](C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26NO2/c1-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2,3)4/h5-14H,15-16H2,1-4H3/q+1
InChIKeyXZCHENKOVCNAKZ-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.24
Rot. Bonds6

About 2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium

2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium (PubChem CID 21299458) has the molecular formula C20H26NO2+ and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium
PubChem CID21299458
Molecular FormulaC20H26NO2+
Molecular Weight312.43 g/mol
Exact Mass312.20
IUPAC Name2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium
SMILESCC(C(=O)OCC[N+](C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26NO2/c1-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2,3)4/h5-14H,15-16H2,1-4H3/q+1
InChIKeyXZCHENKOVCNAKZ-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.24
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-diphenylpropanoyloxy)ethyl-dimethylazanium chloride
CID 44658693
tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
CID 3096626
trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide
CID 24836782
ethyl 2-(3-ethoxyphenyl)-2-phenylpropanoate
CID 140570358
2-(1-methylpyrrolidin-2-yl)ethyl 2,2-diphenylpropanoate
CID 45267220
propyl 2,2-bis(4-hydroxyphenyl)propanoate
CID 139611231
(3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium
CID 3026595
2-chloroethyl 2-methyl-2-phenylpropanoate
CID 12842805
2-(4-sulfamoylphenoxy)ethyl 2-methyl-2-phenylpropanoate
CID 8568254
2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
CID 67441878
hydroxy-oxo-(1-oxo-2-phenyl-1-propoxypropan-2-yl)phosphanium
CID 70150123
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium?
The IUPAC name of 2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium (CID 21299458) is 2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium.
What is the SMILES notation for 2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium?
The canonical SMILES for 2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium is CC(C(=O)OCC[N+](C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium?
The InChIKey is XZCHENKOVCNAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO2/c1-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2,3)4/h5-14H,15-16H2,1-4H3/q+1.
What are the key properties of 2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium?
2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium has a molecular weight of 312.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium is sourced from PubChem (CID 21299458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).