1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium

C16H20NO2+ — CID 139778202

IUPAC1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium
SMILESCCO[n+]1ccccc1Oc1ccc(C(C)C)cc1
InChIInChI=1S/C16H20NO2/c1-4-18-17-12-6-5-7-16(17)19-15-10-8-14(9-11-15)13(2)3/h5-13H,4H2,1-3H3/q+1
InChIKeyYJOYCEYIRSLTIR-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.34
Rot. Bonds5

About 1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium

1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium (PubChem CID 139778202) has the molecular formula C16H20NO2+ and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium.

Molecular Properties

Compound Name1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium
PubChem CID139778202
Molecular FormulaC16H20NO2+
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium
SMILESCCO[n+]1ccccc1Oc1ccc(C(C)C)cc1
InChIInChI=1S/C16H20NO2/c1-4-18-17-12-6-5-7-16(17)19-15-10-8-14(9-11-15)13(2)3/h5-13H,4H2,1-3H3/q+1
InChIKeyYJOYCEYIRSLTIR-UHFFFAOYSA-N
XLogP3.34
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.34
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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Related Compounds

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium)
CID 139778201
2-butoxy-1-ethoxypyridin-1-ium
CID 139777925
1-ethyl-4-(4-propan-2-ylphenoxy)benzene
CID 66612955
1-(4-propan-2-ylphenoxy)quinolin-1-ium
CID 139742705
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-methylphenoxy)pyridin-1-ium)
CID 139778279
1-[2-(4-propan-2-ylphenoxy)phenyl]propan-2-amine
CID 63817173
(1S)-1-[2-(4-propan-2-ylphenoxy)phenyl]propan-1-amine
CID 103959232
2-ethenyl-1-ethoxypyridin-1-ium
CID 59705421
1-[4-(4-propan-2-ylphenoxy)phenyl]ethanamine
CID 43109127
1-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene
CID 126761972
cumene;2-methylpropane;propane
CID 158125037
[6-(4-propan-2-ylphenoxy)-2-pyridinyl]methanamine
CID 62295869

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium?
The IUPAC name of 1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium (CID 139778202) is 1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium.
What is the SMILES notation for 1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium?
The canonical SMILES for 1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium is CCO[n+]1ccccc1Oc1ccc(C(C)C)cc1.
What is the InChIKey of 1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium?
The InChIKey is YJOYCEYIRSLTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO2/c1-4-18-17-12-6-5-7-16(17)19-15-10-8-14(9-11-15)13(2)3/h5-13H,4H2,1-3H3/q+1.
What are the key properties of 1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium?
1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium has a molecular weight of 258.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium is sourced from PubChem (CID 139778202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).