phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone

C20H16NO+ — CID 2780094

IUPACphenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone
SMILESC=C(c1ccccc1)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H16NO/c1-16(17-8-4-2-5-9-17)21-14-12-19(13-15-21)20(22)18-10-6-3-7-11-18/h2-15H,1H2/q+1
InChIKeyMRJGLHZFSBOKSX-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.72
Rot. Bonds4

About phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone

phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone (PubChem CID 2780094) has the molecular formula C20H16NO+ and a molecular weight of 286.35 g/mol. Its IUPAC name is phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone.

Molecular Properties

Compound Namephenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone
PubChem CID2780094
Molecular FormulaC20H16NO+
Molecular Weight286.35 g/mol
Exact Mass286.12
IUPAC Namephenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone
SMILESC=C(c1ccccc1)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H16NO/c1-16(17-8-4-2-5-9-17)21-14-12-19(13-15-21)20(22)18-10-6-3-7-11-18/h2-15H,1H2/q+1
InChIKeyMRJGLHZFSBOKSX-UHFFFAOYSA-N
XLogP3.72
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone?
The IUPAC name of phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone (CID 2780094) is phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone.
What is the SMILES notation for phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone?
The canonical SMILES for phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone is C=C(c1ccccc1)[n+]1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone?
The InChIKey is MRJGLHZFSBOKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO/c1-16(17-8-4-2-5-9-17)21-14-12-19(13-15-21)20(22)18-10-6-3-7-11-18/h2-15H,1H2/q+1.
What are the key properties of phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone?
phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone has a molecular weight of 286.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone is sourced from PubChem (CID 2780094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).