1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone

C18H15N2O+ — CID 3566385

IUPAC1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1ccccc1-c1ccccn1)c1ccccc1
InChIInChI=1S/C18H15N2O/c21-18(15-8-2-1-3-9-15)14-20-13-7-5-11-17(20)16-10-4-6-12-19-16/h1-13H,14H2/q+1
InChIKeyMIDRXBKINTVCHN-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.92
Rot. Bonds4

About 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone

1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone (PubChem CID 3566385) has the molecular formula C18H15N2O+ and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
PubChem CID3566385
Molecular FormulaC18H15N2O+
Molecular Weight275.33 g/mol
Exact Mass275.12
IUPAC Name1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1ccccc1-c1ccccn1)c1ccccc1
InChIInChI=1S/C18H15N2O/c21-18(15-8-2-1-3-9-15)14-20-13-7-5-11-17(20)16-10-4-6-12-19-16/h1-13H,14H2/q+1
InChIKeyMIDRXBKINTVCHN-UHFFFAOYSA-N
XLogP2.92
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.92
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-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 172549334
1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide
CID 51057758
2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide
CID 172549321
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone
CID 139730978
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
CID 16958310
2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide
CID 163330893
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731698

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone (CID 3566385) is 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone is O=C(C[n+]1ccccc1-c1ccccn1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone?
The InChIKey is MIDRXBKINTVCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2O/c21-18(15-8-2-1-3-9-15)14-20-13-7-5-11-17(20)16-10-4-6-12-19-16/h1-13H,14H2/q+1.
What are the key properties of 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone?
1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone has a molecular weight of 275.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 3566385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).