1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide

C21H21BrN2O3 — CID 87227255

IUPAC1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc(OCc3cccc(C)n3)cc2)cc1.[Br-]
InChIInChI=1S/C21H21N2O3.BrH/c1-16-4-3-5-18(22-16)15-26-20-10-12-23(13-11-20)14-21(24)17-6-8-19(25-2)9-7-17;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyHJCVGFXRHUIUTG-UHFFFAOYSA-M
MW429.31 g/mol
LogP0.15
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide

1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide (PubChem CID 87227255) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
PubChem CID87227255
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc(OCc3cccc(C)n3)cc2)cc1.[Br-]
InChIInChI=1S/C21H21N2O3.BrH/c1-16-4-3-5-18(22-16)15-26-20-10-12-23(13-11-20)14-21(24)17-6-8-19(25-2)9-7-17;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyHJCVGFXRHUIUTG-UHFFFAOYSA-M
XLogP0.15
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide
CID 87226865
1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
CID 58505734
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
CID 87227112
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
CID 58505612
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
ethyl 4-[(6-methyl-2-pyridinyl)methoxy]benzoate
CID 79267932
1-[4-[(6-methoxy-2-pyridinyl)methoxy]phenyl]propan-1-one
CID 63984310
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]methanol
CID 79267363
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385
2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 137228570

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide (CID 87227255) is 1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide is COc1ccc(C(=O)C[n+]2ccc(OCc3cccc(C)n3)cc2)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide?
The InChIKey is HJCVGFXRHUIUTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O3.BrH/c1-16-4-3-5-18(22-16)15-26-20-10-12-23(13-11-20)14-21(24)17-6-8-19(25-2)9-7-17;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide?
1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide has a molecular weight of 429.31 g/mol, XLogP of 0.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 87227255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).