4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium

C20H20NO+ — CID 8860166

IUPAC4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium
SMILESCOc1ccccc1C[n+]1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H20NO/c1-22-20-10-6-5-9-19(20)16-21-13-11-18(12-14-21)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3/q+1
InChIKeyOPAMRCYJLLXTRJ-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.62
Rot. Bonds5

About 4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium

4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium (PubChem CID 8860166) has the molecular formula C20H20NO+ and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium
PubChem CID8860166
Molecular FormulaC20H20NO+
Molecular Weight290.39 g/mol
Exact Mass290.15
IUPAC Name4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium
SMILESCOc1ccccc1C[n+]1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H20NO/c1-22-20-10-6-5-9-19(20)16-21-13-11-18(12-14-21)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3/q+1
InChIKeyOPAMRCYJLLXTRJ-UHFFFAOYSA-N
XLogP3.62
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.62
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

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benzylbenzene;methoxymethane
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1-benzyl-4-methoxypyridin-1-ium chloride
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4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium
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CID 139736462
4-benzyl-1-propylpyridin-1-ium iodide
CID 17385788
[4-[(2-methoxyphenyl)methyl]phenyl]methanol
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1-methoxy-2-(4-phenylbut-2-enyl)benzene
CID 91447895
2-benzyl-1-methoxy-3-(2-phenylethyl)benzene
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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium?
The IUPAC name of 4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium (CID 8860166) is 4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium?
The canonical SMILES for 4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium is COc1ccccc1C[n+]1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium?
The InChIKey is OPAMRCYJLLXTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NO/c1-22-20-10-6-5-9-19(20)16-21-13-11-18(12-14-21)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3/q+1.
What are the key properties of 4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium?
4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium has a molecular weight of 290.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 8860166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).