bis(1-ethyl-3-methylpyridin-1-ium);sulfate

C16H24N2O4S — CID 175511752

IUPACbis(1-ethyl-3-methylpyridin-1-ium);sulfate
SMILESCC[n+]1cccc(C)c1.CC[n+]1cccc(C)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H12N.H2O4S/c2*1-3-9-6-4-5-8(2)7-9;1-5(2,3)4/h2*4-7H,3H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyRSGPYTKTELWJEV-UHFFFAOYSA-L
MW340.45 g/mol
LogP1.27
Rot. Bonds2

About bis(1-ethyl-3-methylpyridin-1-ium);sulfate

bis(1-ethyl-3-methylpyridin-1-ium);sulfate (PubChem CID 175511752) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is bis(1-ethyl-3-methylpyridin-1-ium);sulfate.

Molecular Properties

Compound Namebis(1-ethyl-3-methylpyridin-1-ium);sulfate
PubChem CID175511752
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Namebis(1-ethyl-3-methylpyridin-1-ium);sulfate
SMILESCC[n+]1cccc(C)c1.CC[n+]1cccc(C)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H12N.H2O4S/c2*1-3-9-6-4-5-8(2)7-9;1-5(2,3)4/h2*4-7H,3H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyRSGPYTKTELWJEV-UHFFFAOYSA-L
XLogP1.27
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.27
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 bis(1-ethyl-3-methylpyridin-1-ium);sulfate?
The IUPAC name of bis(1-ethyl-3-methylpyridin-1-ium);sulfate (CID 175511752) is bis(1-ethyl-3-methylpyridin-1-ium);sulfate.
What is the SMILES notation for bis(1-ethyl-3-methylpyridin-1-ium);sulfate?
The canonical SMILES for bis(1-ethyl-3-methylpyridin-1-ium);sulfate is CC[n+]1cccc(C)c1.CC[n+]1cccc(C)c1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(1-ethyl-3-methylpyridin-1-ium);sulfate?
The InChIKey is RSGPYTKTELWJEV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H12N.H2O4S/c2*1-3-9-6-4-5-8(2)7-9;1-5(2,3)4/h2*4-7H,3H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1-ethyl-3-methylpyridin-1-ium);sulfate?
bis(1-ethyl-3-methylpyridin-1-ium);sulfate has a molecular weight of 340.45 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-3-methylpyridin-1-ium);sulfate is sourced from PubChem (CID 175511752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).