4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium

C21H22NO2+ — CID 8859751

IUPAC4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium
SMILESCOc1ccc(OCC[n+]2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C21H22NO2/c1-23-20-7-9-21(10-8-20)24-16-15-22-13-11-19(12-14-22)17-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3/q+1
InChIKeyAOHPJRQJJOLBGC-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.65
Rot. Bonds7

About 4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium

4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium (PubChem CID 8859751) has the molecular formula C21H22NO2+ and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium.

Molecular Properties

Compound Name4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium
PubChem CID8859751
Molecular FormulaC21H22NO2+
Molecular Weight320.41 g/mol
Exact Mass320.16
IUPAC Name4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium
SMILESCOc1ccc(OCC[n+]2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C21H22NO2/c1-23-20-7-9-21(10-8-20)24-16-15-22-13-11-19(12-14-22)17-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3/q+1
InChIKeyAOHPJRQJJOLBGC-UHFFFAOYSA-N
XLogP3.65
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium?
The IUPAC name of 4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium (CID 8859751) is 4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium.
What is the SMILES notation for 4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium?
The canonical SMILES for 4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium is COc1ccc(OCC[n+]2ccc(Cc3ccccc3)cc2)cc1.
What is the InChIKey of 4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium?
The InChIKey is AOHPJRQJJOLBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO2/c1-23-20-7-9-21(10-8-20)24-16-15-22-13-11-19(12-14-22)17-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3/q+1.
What are the key properties of 4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium?
4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium has a molecular weight of 320.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium is sourced from PubChem (CID 8859751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).