1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium

C14H15NO2 — CID 140976101

IUPAC1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium
SMILESCc1cc(C)c(Oc2cccc[n+]2[O-])c(C)c1
InChIInChI=1S/C14H15NO2/c1-10-8-11(2)14(12(3)9-10)17-13-6-4-5-7-15(13)16/h4-9H,1-3H3
InChIKeyQEOMJZNFBYMYCI-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.04
Rot. Bonds2

About 1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium

1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium (PubChem CID 140976101) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium
PubChem CID140976101
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium
SMILESCc1cc(C)c(Oc2cccc[n+]2[O-])c(C)c1
InChIInChI=1S/C14H15NO2/c1-10-8-11(2)14(12(3)9-10)17-13-6-4-5-7-15(13)16/h4-9H,1-3H3
InChIKeyQEOMJZNFBYMYCI-UHFFFAOYSA-N
XLogP3.04
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium?
The IUPAC name of 1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium (CID 140976101) is 1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium.
What is the SMILES notation for 1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium?
The canonical SMILES for 1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium is Cc1cc(C)c(Oc2cccc[n+]2[O-])c(C)c1.
What is the InChIKey of 1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium?
The InChIKey is QEOMJZNFBYMYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-8-11(2)14(12(3)9-10)17-13-6-4-5-7-15(13)16/h4-9H,1-3H3.
What are the key properties of 1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium?
1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium has a molecular weight of 229.28 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium is sourced from PubChem (CID 140976101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).