3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium

C21H17N2O+ — CID 21342496

IUPAC3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium
SMILESC1=C(c2ccccc2)OC[N+](c2ccccc2)=C1c1ccccn1
InChIInChI=1S/C21H17N2O/c1-3-9-17(10-4-1)21-15-20(19-13-7-8-14-22-19)23(16-24-21)18-11-5-2-6-12-18/h1-15H,16H2/q+1
InChIKeyYILPPMMICXPGNE-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.24
Rot. Bonds3

About 3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium

3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium (PubChem CID 21342496) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium.

Molecular Properties

Compound Name3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium
PubChem CID21342496
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium
SMILESC1=C(c2ccccc2)OC[N+](c2ccccc2)=C1c1ccccn1
InChIInChI=1S/C21H17N2O/c1-3-9-17(10-4-1)21-15-20(19-13-7-8-14-22-19)23(16-24-21)18-11-5-2-6-12-18/h1-15H,16H2/q+1
InChIKeyYILPPMMICXPGNE-UHFFFAOYSA-N
XLogP4.24
TPSA25.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.24
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

hydrazine;2-phenylpyridine
CID 158673997
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114
nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
2-pyridin-2-ylpyridine;dihydroiodide
CID 173445353
2-(10-phenylanthracen-9-yl)pyridine
CID 88943773
1,2,4-triphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
CID 13016817
2-pyridin-2-ylpyridine tetrafluoroborate
CID 87562817
5-(4-phenylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 838877

Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium?
The IUPAC name of 3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium (CID 21342496) is 3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium.
What is the SMILES notation for 3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium?
The canonical SMILES for 3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium is C1=C(c2ccccc2)OC[N+](c2ccccc2)=C1c1ccccn1.
What is the InChIKey of 3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium?
The InChIKey is YILPPMMICXPGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O/c1-3-9-17(10-4-1)21-15-20(19-13-7-8-14-22-19)23(16-24-21)18-11-5-2-6-12-18/h1-15H,16H2/q+1.
What are the key properties of 3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium?
3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium has a molecular weight of 313.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium is sourced from PubChem (CID 21342496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).