methyl sulfate;1,2,4-trimethylpyridin-1-ium

C9H15NO4S — CID 15182907

IUPACmethyl sulfate;1,2,4-trimethylpyridin-1-ium
SMILESCOS(=O)(=O)[O-].Cc1cc[n+](C)c(C)c1
InChIInChI=1S/C8H12N.CH4O4S/c1-7-4-5-9(3)8(2)6-7;1-5-6(2,3)4/h4-6H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVYYFSQYIPZBSMO-UHFFFAOYSA-M
MW233.29 g/mol
LogP0.22
Rot. Bonds1

About methyl sulfate;1,2,4-trimethylpyridin-1-ium

methyl sulfate;1,2,4-trimethylpyridin-1-ium (PubChem CID 15182907) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl sulfate;1,2,4-trimethylpyridin-1-ium.

Molecular Properties

Compound Namemethyl sulfate;1,2,4-trimethylpyridin-1-ium
PubChem CID15182907
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Namemethyl sulfate;1,2,4-trimethylpyridin-1-ium
SMILESCOS(=O)(=O)[O-].Cc1cc[n+](C)c(C)c1
InChIInChI=1S/C8H12N.CH4O4S/c1-7-4-5-9(3)8(2)6-7;1-5-6(2,3)4/h4-6H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVYYFSQYIPZBSMO-UHFFFAOYSA-M
XLogP0.22
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl sulfate;1,2,4-trimethylpyridin-1-ium?
The IUPAC name of methyl sulfate;1,2,4-trimethylpyridin-1-ium (CID 15182907) is methyl sulfate;1,2,4-trimethylpyridin-1-ium.
What is the SMILES notation for methyl sulfate;1,2,4-trimethylpyridin-1-ium?
The canonical SMILES for methyl sulfate;1,2,4-trimethylpyridin-1-ium is COS(=O)(=O)[O-].Cc1cc[n+](C)c(C)c1.
What is the InChIKey of methyl sulfate;1,2,4-trimethylpyridin-1-ium?
The InChIKey is VYYFSQYIPZBSMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N.CH4O4S/c1-7-4-5-9(3)8(2)6-7;1-5-6(2,3)4/h4-6H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;1,2,4-trimethylpyridin-1-ium?
methyl sulfate;1,2,4-trimethylpyridin-1-ium has a molecular weight of 233.29 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;1,2,4-trimethylpyridin-1-ium is sourced from PubChem (CID 15182907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).