1-methoxy-3-methylpyridin-1-ium;methyl sulfate

C8H13NO5S — CID 22168441

IUPAC1-methoxy-3-methylpyridin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].CO[n+]1cccc(C)c1
InChIInChI=1S/C7H10NO.CH4O4S/c1-7-4-3-5-8(6-7)9-2;1-5-6(2,3)4/h3-6H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGBRAGCOAXWKHRQ-UHFFFAOYSA-M
MW235.26 g/mol
LogP-0.57
Rot. Bonds2

About 1-methoxy-3-methylpyridin-1-ium;methyl sulfate

1-methoxy-3-methylpyridin-1-ium;methyl sulfate (PubChem CID 22168441) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-methoxy-3-methylpyridin-1-ium;methyl sulfate.

Molecular Properties

Compound Name1-methoxy-3-methylpyridin-1-ium;methyl sulfate
PubChem CID22168441
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name1-methoxy-3-methylpyridin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].CO[n+]1cccc(C)c1
InChIInChI=1S/C7H10NO.CH4O4S/c1-7-4-3-5-8(6-7)9-2;1-5-6(2,3)4/h3-6H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGBRAGCOAXWKHRQ-UHFFFAOYSA-M
XLogP-0.57
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.57
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'}

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Related Compounds

3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate
CID 159982932
1-methoxypyridin-1-ium;methyl sulfate
CID 18977228
1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate
CID 23335423
1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate
CID 22162575
methyl sulfate;1,2,4-trimethylpyridin-1-ium
CID 15182907
bis(1-ethyl-3-methylpyridin-1-ium);sulfate
CID 175511752
(1-methoxypyridin-1-ium-3-yl)-phenylmethanone
CID 58571661
methanol;1-methoxypyridin-1-ium-3-carbaldehyde
CID 143966737
2-methylisoquinolin-2-ium;methyl sulfate
CID 14342264
1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate
CID 140682889
(2-methylphenyl)azanium;methyl sulfate
CID 141118228
gold(1+);methyl sulfate
CID 11965801

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methylpyridin-1-ium;methyl sulfate?
The IUPAC name of 1-methoxy-3-methylpyridin-1-ium;methyl sulfate (CID 22168441) is 1-methoxy-3-methylpyridin-1-ium;methyl sulfate.
What is the SMILES notation for 1-methoxy-3-methylpyridin-1-ium;methyl sulfate?
The canonical SMILES for 1-methoxy-3-methylpyridin-1-ium;methyl sulfate is COS(=O)(=O)[O-].CO[n+]1cccc(C)c1.
What is the InChIKey of 1-methoxy-3-methylpyridin-1-ium;methyl sulfate?
The InChIKey is GBRAGCOAXWKHRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10NO.CH4O4S/c1-7-4-3-5-8(6-7)9-2;1-5-6(2,3)4/h3-6H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-methoxy-3-methylpyridin-1-ium;methyl sulfate?
1-methoxy-3-methylpyridin-1-ium;methyl sulfate has a molecular weight of 235.26 g/mol, XLogP of -0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylpyridin-1-ium;methyl sulfate is sourced from PubChem (CID 22168441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).