2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide

C26H22BrNO — CID 44723848

IUPAC2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H22NO.BrH/c28-26(25-13-11-24(12-14-25)23-9-5-2-6-10-23)20-27-17-15-22(16-18-27)19-21-7-3-1-4-8-21;/h1-18H,19-20H2;1H/q+1;/p-1
InChIKeyJNYRZAOVTRBJHG-UHFFFAOYSA-M
MW444.37 g/mol
LogP2.12
Rot. Bonds6

About 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide

2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide (PubChem CID 44723848) has the molecular formula C26H22BrNO and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
PubChem CID44723848
Molecular FormulaC26H22BrNO
Molecular Weight444.37 g/mol
Exact Mass443.09
IUPAC Name2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H22NO.BrH/c28-26(25-13-11-24(12-14-25)23-9-5-2-6-10-23)20-27-17-15-22(16-18-27)19-21-7-3-1-4-8-21;/h1-18H,19-20H2;1H/q+1;/p-1
InChIKeyJNYRZAOVTRBJHG-UHFFFAOYSA-M
XLogP2.12
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 52.12
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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Related Compounds

2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide
CID 71675343
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
2-(4-benzylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone
CID 5154725
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
CID 87226681

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide (CID 44723848) is 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide.
What is the SMILES notation for 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The canonical SMILES for 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide is O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The InChIKey is JNYRZAOVTRBJHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22NO.BrH/c28-26(25-13-11-24(12-14-25)23-9-5-2-6-10-23)20-27-17-15-22(16-18-27)19-21-7-3-1-4-8-21;/h1-18H,19-20H2;1H/q+1;/p-1.
What are the key properties of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide has a molecular weight of 444.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide is sourced from PubChem (CID 44723848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).