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

C14H16NO+ — CID 3698591

IUPAC2,4-dimethyl-1-phenylmethoxypyridin-1-ium
SMILESCc1cc[n+](OCc2ccccc2)c(C)c1
InChIInChI=1S/C14H16NO/c1-12-8-9-15(13(2)10-12)16-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3/q+1
InChIKeyBQFMJKCIMOKRMZ-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.22
Rot. Bonds3

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

2,4-dimethyl-1-phenylmethoxypyridin-1-ium (PubChem CID 3698591) has the molecular formula C14H16NO+ and a molecular weight of 214.29 g/mol. Its IUPAC name is 2,4-dimethyl-1-phenylmethoxypyridin-1-ium.

Molecular Properties

Compound Name2,4-dimethyl-1-phenylmethoxypyridin-1-ium
PubChem CID3698591
Molecular FormulaC14H16NO+
Molecular Weight214.29 g/mol
Exact Mass214.12
IUPAC Name2,4-dimethyl-1-phenylmethoxypyridin-1-ium
SMILESCc1cc[n+](OCc2ccccc2)c(C)c1
InChIInChI=1S/C14H16NO/c1-12-8-9-15(13(2)10-12)16-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3/q+1
InChIKeyBQFMJKCIMOKRMZ-UHFFFAOYSA-N
XLogP2.22
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.22
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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4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide
CID 126960332
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CID 102395902
1-[3-[3-[3-(2,4-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-2,4-dimethylpyridin-1-ium
CID 69030208
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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-phenylmethoxypyridin-1-ium?
The IUPAC name of 2,4-dimethyl-1-phenylmethoxypyridin-1-ium (CID 3698591) is 2,4-dimethyl-1-phenylmethoxypyridin-1-ium.
What is the SMILES notation for 2,4-dimethyl-1-phenylmethoxypyridin-1-ium?
The canonical SMILES for 2,4-dimethyl-1-phenylmethoxypyridin-1-ium is Cc1cc[n+](OCc2ccccc2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-1-phenylmethoxypyridin-1-ium?
The InChIKey is BQFMJKCIMOKRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO/c1-12-8-9-15(13(2)10-12)16-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 2,4-dimethyl-1-phenylmethoxypyridin-1-ium?
2,4-dimethyl-1-phenylmethoxypyridin-1-ium has a molecular weight of 214.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-phenylmethoxypyridin-1-ium is sourced from PubChem (CID 3698591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).