2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate

C24H26NO2+ — CID 3753833

IUPAC2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate
SMILESCc1cc(C)[n+](CCOC(=O)C(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C24H26NO2/c1-18-16-19(2)25(20(3)17-18)14-15-27-24(26)23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16-17,23H,14-15H2,1-3H3/q+1
InChIKeyDHJZYZKZHKAZBC-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.27
Rot. Bonds6

About 2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate

2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate (PubChem CID 3753833) has the molecular formula C24H26NO2+ and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate.

Molecular Properties

Compound Name2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate
PubChem CID3753833
Molecular FormulaC24H26NO2+
Molecular Weight360.48 g/mol
Exact Mass360.20
IUPAC Name2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate
SMILESCc1cc(C)[n+](CCOC(=O)C(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C24H26NO2/c1-18-16-19(2)25(20(3)17-18)14-15-27-24(26)23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16-17,23H,14-15H2,1-3H3/q+1
InChIKeyDHJZYZKZHKAZBC-UHFFFAOYSA-N
XLogP4.27
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide
CID 3028235
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
4-amino-1-(3,5-dimethylphenyl)-4-phenylbutan-1-one
CID 116570738
2-(2,2-diphenylacetyl)oxy-N,N-diethylethanamine oxide
CID 134828224
2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethyl 2,2-diphenylacetate
CID 71439184
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
2-phenyl-2-(2,4,6-trimethylphenyl)acetate
CID 78425392
phenacyl 2,2-diphenylacetate
CID 597416
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate?
The IUPAC name of 2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate (CID 3753833) is 2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate.
What is the SMILES notation for 2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate?
The canonical SMILES for 2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate is Cc1cc(C)[n+](CCOC(=O)C(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate?
The InChIKey is DHJZYZKZHKAZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26NO2/c1-18-16-19(2)25(20(3)17-18)14-15-27-24(26)23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16-17,23H,14-15H2,1-3H3/q+1.
What are the key properties of 2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate?
2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate has a molecular weight of 360.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl 2,2-diphenylacetate is sourced from PubChem (CID 3753833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).