1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide

C18H15BrN2O — CID 44783997

IUPAC1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccccc1.[Br-]
InChIInChI=1S/C18H15N2O.BrH/c21-18(17-4-2-1-3-5-17)14-20-12-8-16(9-13-20)15-6-10-19-11-7-15;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyLJPUCZIVGAKJHW-UHFFFAOYSA-M
MW355.24 g/mol
LogP-0.08
Rot. Bonds4

About 1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide

1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide (PubChem CID 44783997) has the molecular formula C18H15BrN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
PubChem CID44783997
Molecular FormulaC18H15BrN2O
Molecular Weight355.24 g/mol
Exact Mass354.04
IUPAC Name1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccccc1.[Br-]
InChIInChI=1S/C18H15N2O.BrH/c21-18(17-4-2-1-3-5-17)14-20-12-8-16(9-13-20)15-6-10-19-11-7-15;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyLJPUCZIVGAKJHW-UHFFFAOYSA-M
XLogP-0.08
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 5-0.08
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

1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide
CID 87377730
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide
CID 174415917
1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione
CID 175936858

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide (CID 44783997) is 1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide is O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is LJPUCZIVGAKJHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N2O.BrH/c21-18(17-4-2-1-3-5-17)14-20-12-8-16(9-13-20)15-6-10-19-11-7-15;/h1-13H,14H2;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 355.24 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 44783997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).