2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium

C14H15NO2 — CID 10585497

IUPAC2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium
SMILESCc1c(OCc2ccccc2)cc[n+]([O-])c1C
InChIInChI=1S/C14H15NO2/c1-11-12(2)15(16)9-8-14(11)17-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyYZXWRHZAFGTFAV-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.52
Rot. Bonds3

About 2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium

2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium (PubChem CID 10585497) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium.

Molecular Properties

Compound Name2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium
PubChem CID10585497
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium
SMILESCc1c(OCc2ccccc2)cc[n+]([O-])c1C
InChIInChI=1S/C14H15NO2/c1-11-12(2)15(16)9-8-14(11)17-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyYZXWRHZAFGTFAV-UHFFFAOYSA-N
XLogP2.52
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.52
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 2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium?
The IUPAC name of 2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium (CID 10585497) is 2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium.
What is the SMILES notation for 2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium?
The canonical SMILES for 2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium is Cc1c(OCc2ccccc2)cc[n+]([O-])c1C.
What is the InChIKey of 2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium?
The InChIKey is YZXWRHZAFGTFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-11-12(2)15(16)9-8-14(11)17-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3.
What are the key properties of 2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium?
2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium has a molecular weight of 229.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-oxido-4-phenylmethoxypyridin-1-ium is sourced from PubChem (CID 10585497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).