1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate

C8H13NO4S — CID 140682889

IUPAC1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate
SMILESCC[n+]1cccc(C)c1.O=S(=O)([O-])O
InChIInChI=1S/C8H12N.H2O4S/c1-3-9-6-4-5-8(2)7-9;1-5(2,3)4/h4-7H,3H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyPBOZFHBRJJHJNB-UHFFFAOYSA-M
MW219.26 g/mol
LogP0.31
Rot. Bonds1

About 1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate

1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate (PubChem CID 140682889) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate.

Molecular Properties

Compound Name1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate
PubChem CID140682889
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate
SMILESCC[n+]1cccc(C)c1.O=S(=O)([O-])O
InChIInChI=1S/C8H12N.H2O4S/c1-3-9-6-4-5-8(2)7-9;1-5(2,3)4/h4-7H,3H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyPBOZFHBRJJHJNB-UHFFFAOYSA-M
XLogP0.31
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-3-methylpyridin-1-ium;hydrogen sulfate?
The IUPAC name of 1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate (CID 140682889) is 1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate.
What is the SMILES notation for 1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate?
The canonical SMILES for 1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate is CC[n+]1cccc(C)c1.O=S(=O)([O-])O.
What is the InChIKey of 1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate?
The InChIKey is PBOZFHBRJJHJNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N.H2O4S/c1-3-9-6-4-5-8(2)7-9;1-5(2,3)4/h4-7H,3H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate?
1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate has a molecular weight of 219.26 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate is sourced from PubChem (CID 140682889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).