1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol

C26H24NO2+ — CID 68988807

IUPAC1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol
SMILESOCCC(O)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C26H24NO2/c28-17-16-26(29)27-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(27)22-14-8-3-9-15-22/h1-15,18-19,26,28-29H,16-17H2/q+1
InChIKeyAEJPQJPPXUJKJI-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.85
Rot. Bonds6

About 1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol

1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol (PubChem CID 68988807) has the molecular formula C26H24NO2+ and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol.

Molecular Properties

Compound Name1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol
PubChem CID68988807
Molecular FormulaC26H24NO2+
Molecular Weight382.48 g/mol
Exact Mass382.18
IUPAC Name1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol
SMILESOCCC(O)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C26H24NO2/c28-17-16-26(29)27-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(27)22-14-8-3-9-15-22/h1-15,18-19,26,28-29H,16-17H2/q+1
InChIKeyAEJPQJPPXUJKJI-UHFFFAOYSA-N
XLogP4.85
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol?
The IUPAC name of 1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol (CID 68988807) is 1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol.
What is the SMILES notation for 1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol?
The canonical SMILES for 1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol is OCCC(O)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol?
The InChIKey is AEJPQJPPXUJKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24NO2/c28-17-16-26(29)27-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(27)22-14-8-3-9-15-22/h1-15,18-19,26,28-29H,16-17H2/q+1.
What are the key properties of 1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol?
1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol has a molecular weight of 382.48 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol is sourced from PubChem (CID 68988807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).