1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol

C15H18NO2+ — CID 36762206

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol
SMILESCc1cc(C)cc(OCC[n+]2cccc(O)c2)c1
InChIInChI=1S/C15H17NO2/c1-12-8-13(2)10-15(9-12)18-7-6-16-5-3-4-14(17)11-16/h3-5,8-11H,6-7H2,1-2H3/p+1
InChIKeyLQAWAGTXSZNJES-UHFFFAOYSA-O
MW244.31 g/mol
LogP2.38
Rot. Bonds4

About 1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol

1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol (PubChem CID 36762206) has the molecular formula C15H18NO2+ and a molecular weight of 244.31 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol
PubChem CID36762206
Molecular FormulaC15H18NO2+
Molecular Weight244.31 g/mol
Exact Mass244.13
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol
SMILESCc1cc(C)cc(OCC[n+]2cccc(O)c2)c1
InChIInChI=1S/C15H17NO2/c1-12-8-13(2)10-15(9-12)18-7-6-16-5-3-4-14(17)11-16/h3-5,8-11H,6-7H2,1-2H3/p+1
InChIKeyLQAWAGTXSZNJES-UHFFFAOYSA-O
XLogP2.38
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid
CID 21333656
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene
CID 114477410
3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium
CID 24742090
4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide
CID 157324121
2-(3-hydroxypyridin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8751323
1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide
CID 7529007
3-(3,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010528
3-(3,3-dimethylbutoxy)-5-methylphenol
CID 107679623
[3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate
CID 58096318
N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide
CID 30365872
N-[2-(3,5-dimethylphenoxy)ethyl]-2-methylaniline
CID 60679438

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol (CID 36762206) is 1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol is Cc1cc(C)cc(OCC[n+]2cccc(O)c2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol?
The InChIKey is LQAWAGTXSZNJES-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17NO2/c1-12-8-13(2)10-15(9-12)18-7-6-16-5-3-4-14(17)11-16/h3-5,8-11H,6-7H2,1-2H3/p+1.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol?
1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol has a molecular weight of 244.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]pyridin-1-ium-3-ol is sourced from PubChem (CID 36762206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).