2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate

C27H24NO2+ — CID 3657877

IUPAC2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate
SMILESCC(=O)OCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C27H24NO2/c1-21(29)30-18-17-28-26(23-13-7-3-8-14-23)19-25(22-11-5-2-6-12-22)20-27(28)24-15-9-4-10-16-24/h2-16,19-20H,17-18H2,1H3/q+1
InChIKeyHLUAZEGAGONKFG-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.54
Rot. Bonds6

About 2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate

2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate (PubChem CID 3657877) has the molecular formula C27H24NO2+ and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate
PubChem CID3657877
Molecular FormulaC27H24NO2+
Molecular Weight394.49 g/mol
Exact Mass394.18
IUPAC Name2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate
SMILESCC(=O)OCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C27H24NO2/c1-21(29)30-18-17-28-26(23-13-7-3-8-14-23)19-25(22-11-5-2-6-12-22)20-27(28)24-15-9-4-10-16-24/h2-16,19-20H,17-18H2,1H3/q+1
InChIKeyHLUAZEGAGONKFG-UHFFFAOYSA-N
XLogP5.54
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate
CID 11114354
[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate
CID 11813766
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanol tetrafluoroborate
CID 11070211
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine
CID 44888214
ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate
CID 3801063
2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
CID 13113563
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
2-phenylethyl acetate
CID 7654
2-azulen-6-ylethyl acetate
CID 593065
4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate
CID 13185032

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate?
The IUPAC name of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate (CID 3657877) is 2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate.
What is the SMILES notation for 2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate?
The canonical SMILES for 2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate is CC(=O)OCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate?
The InChIKey is HLUAZEGAGONKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24NO2/c1-21(29)30-18-17-28-26(23-13-7-3-8-14-23)19-25(22-11-5-2-6-12-22)20-27(28)24-15-9-4-10-16-24/h2-16,19-20H,17-18H2,1H3/q+1.
What are the key properties of 2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate?
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate has a molecular weight of 394.49 g/mol, XLogP of 5.54, 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-triphenylpyridin-1-ium-1-yl)ethyl acetate is sourced from PubChem (CID 3657877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).