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

C20H17BrINO — CID 71675343

IUPAC2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(I)cc1.[Br-]
InChIInChI=1S/C20H17INO.BrH/c21-19-8-6-18(7-9-19)20(23)15-22-12-10-17(11-13-22)14-16-4-2-1-3-5-16;/h1-13H,14-15H2;1H/q+1;/p-1
InChIKeyLQBUITRSSYCFKC-UHFFFAOYSA-M
MW494.17 g/mol
LogP1.06
Rot. Bonds5

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

2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide (PubChem CID 71675343) has the molecular formula C20H17BrINO and a molecular weight of 494.17 g/mol. Its IUPAC name is 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide
PubChem CID71675343
Molecular FormulaC20H17BrINO
Molecular Weight494.17 g/mol
Exact Mass492.95
IUPAC Name2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(I)cc1.[Br-]
InChIInChI=1S/C20H17INO.BrH/c21-19-8-6-18(7-9-19)20(23)15-22-12-10-17(11-13-22)14-16-4-2-1-3-5-16;/h1-13H,14-15H2;1H/q+1;/p-1
InChIKeyLQBUITRSSYCFKC-UHFFFAOYSA-M
XLogP1.06
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.17
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 20506526
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
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
1-(4-iodophenyl)-2-phenylethanone
CID 24723884
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
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-iodophenyl)-3-phenylpropan-1-one
CID 43160297

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide?
The IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide (CID 71675343) is 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide.
What is the SMILES notation for 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide?
The canonical SMILES for 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide is O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(I)cc1.[Br-].
What is the InChIKey of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide?
The InChIKey is LQBUITRSSYCFKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17INO.BrH/c21-19-8-6-18(7-9-19)20(23)15-22-12-10-17(11-13-22)14-16-4-2-1-3-5-16;/h1-13H,14-15H2;1H/q+1;/p-1.
What are the key properties of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide?
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide has a molecular weight of 494.17 g/mol, XLogP of 1.06, 5 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-iodophenyl)ethanone bromide is sourced from PubChem (CID 71675343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).