1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate

C14H17NO7S — CID 23335423

IUPAC1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].COc1cccc(Oc2ccc[n+](OC)c2)c1
InChIInChI=1S/C13H14NO3.CH4O4S/c1-15-11-5-3-6-12(9-11)17-13-7-4-8-14(10-13)16-2;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyXUDUIIUBUAPJHH-UHFFFAOYSA-M
MW343.36 g/mol
LogP0.93
Rot. Bonds5

About 1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate

1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate (PubChem CID 23335423) has the molecular formula C14H17NO7S and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate.

Molecular Properties

Compound Name1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate
PubChem CID23335423
Molecular FormulaC14H17NO7S
Molecular Weight343.36 g/mol
Exact Mass343.07
IUPAC Name1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].COc1cccc(Oc2ccc[n+](OC)c2)c1
InChIInChI=1S/C13H14NO3.CH4O4S/c1-15-11-5-3-6-12(9-11)17-13-7-4-8-14(10-13)16-2;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyXUDUIIUBUAPJHH-UHFFFAOYSA-M
XLogP0.93
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate?
The IUPAC name of 1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate (CID 23335423) is 1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate.
What is the SMILES notation for 1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate?
The canonical SMILES for 1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate is COS(=O)(=O)[O-].COc1cccc(Oc2ccc[n+](OC)c2)c1.
What is the InChIKey of 1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate?
The InChIKey is XUDUIIUBUAPJHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO3.CH4O4S/c1-15-11-5-3-6-12(9-11)17-13-7-4-8-14(10-13)16-2;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate?
1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate has a molecular weight of 343.36 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate is sourced from PubChem (CID 23335423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).