1-methoxypyridin-1-ium;methyl sulfate

C7H11NO5S — CID 18977228

IUPAC1-methoxypyridin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].CO[n+]1ccccc1
InChIInChI=1S/C6H8NO.CH4O4S/c1-8-7-5-3-2-4-6-7;1-5-6(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVWRDQQLZUFKYFL-UHFFFAOYSA-M
MW221.23 g/mol
LogP-0.87
Rot. Bonds2

About 1-methoxypyridin-1-ium;methyl sulfate

1-methoxypyridin-1-ium;methyl sulfate (PubChem CID 18977228) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is 1-methoxypyridin-1-ium;methyl sulfate.

Molecular Properties

Compound Name1-methoxypyridin-1-ium;methyl sulfate
PubChem CID18977228
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name1-methoxypyridin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].CO[n+]1ccccc1
InChIInChI=1S/C6H8NO.CH4O4S/c1-8-7-5-3-2-4-6-7;1-5-6(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVWRDQQLZUFKYFL-UHFFFAOYSA-M
XLogP-0.87
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 1-methoxypyridin-1-ium;methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxypyridin-1-ium;methyl sulfate?
The IUPAC name of 1-methoxypyridin-1-ium;methyl sulfate (CID 18977228) is 1-methoxypyridin-1-ium;methyl sulfate.
What is the SMILES notation for 1-methoxypyridin-1-ium;methyl sulfate?
The canonical SMILES for 1-methoxypyridin-1-ium;methyl sulfate is COS(=O)(=O)[O-].CO[n+]1ccccc1.
What is the InChIKey of 1-methoxypyridin-1-ium;methyl sulfate?
The InChIKey is VWRDQQLZUFKYFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8NO.CH4O4S/c1-8-7-5-3-2-4-6-7;1-5-6(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-methoxypyridin-1-ium;methyl sulfate?
1-methoxypyridin-1-ium;methyl sulfate has a molecular weight of 221.23 g/mol, XLogP of -0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypyridin-1-ium;methyl sulfate is sourced from PubChem (CID 18977228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).