1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide

C20H17BrClNO2 — CID 87226681

IUPAC1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H17ClNO2.BrH/c21-18-8-6-17(7-9-18)20(23)14-22-12-10-19(11-13-22)24-15-16-4-2-1-3-5-16;/h1-13H,14-15H2;1H/q+1;/p-1
InChIKeyUAUCJBATPGPWBW-UHFFFAOYSA-M
MW418.72 g/mol
LogP1.09
Rot. Bonds6

About 1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide

1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide (PubChem CID 87226681) has the molecular formula C20H17BrClNO2 and a molecular weight of 418.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
PubChem CID87226681
Molecular FormulaC20H17BrClNO2
Molecular Weight418.72 g/mol
Exact Mass417.01
IUPAC Name1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H17ClNO2.BrH/c21-18-8-6-17(7-9-18)20(23)14-22-12-10-19(11-13-22)24-15-16-4-2-1-3-5-16;/h1-13H,14-15H2;1H/q+1;/p-1
InChIKeyUAUCJBATPGPWBW-UHFFFAOYSA-M
XLogP1.09
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.72
LogP ≤ 51.09
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-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
CID 87226589
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
4-(4-chlorophenyl)-4-oxo-N-(4-phenylmethoxyphenyl)butanamide
CID 2400388
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
CID 87227112
4-phenylmethoxybenzoic acid
CID 68896574
(Z)-[(4-chlorophenyl)-(4-phenylmethoxyphenyl)methylidene]hydrazine
CID 134121607

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide (CID 87226681) is 1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide is O=C(C[n+]1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is UAUCJBATPGPWBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17ClNO2.BrH/c21-18-8-6-17(7-9-18)20(23)14-22-12-10-19(11-13-22)24-15-16-4-2-1-3-5-16;/h1-13H,14-15H2;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide?
1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 418.72 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 87226681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).