1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate

C16H29NO4S — CID 22162575

IUPAC1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)[O-].CCO[n+]1cccc(C)c1
InChIInChI=1S/C8H12NO.C8H18O3S/c1-3-10-9-6-4-5-8(2)7-9;1-2-3-4-5-6-7-8-12(9,10)11/h4-7H,3H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyRXGYNMOMJRFEPF-UHFFFAOYSA-M
MW331.48 g/mol
LogP2.62
Rot. Bonds9

About 1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate

1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate (PubChem CID 22162575) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate.

Molecular Properties

Compound Name1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate
PubChem CID22162575
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Name1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)[O-].CCO[n+]1cccc(C)c1
InChIInChI=1S/C8H12NO.C8H18O3S/c1-3-10-9-6-4-5-8(2)7-9;1-2-3-4-5-6-7-8-12(9,10)11/h4-7H,3H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyRXGYNMOMJRFEPF-UHFFFAOYSA-M
XLogP2.62
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
sodium;benzene;dodecane-1-sulfonate
CID 87709853
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
sodium dodecane-1-sulfonate
CID 23665726
potassium tridecane-1-sulfonate
CID 23711351
aluminum tris(octadecane-1-sulfonate)
CID 158491370
zinc bis(tetradecane-1-sulfonate)
CID 139716467

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate?
The IUPAC name of 1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate (CID 22162575) is 1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate.
What is the SMILES notation for 1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate?
The canonical SMILES for 1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate is CCCCCCCCS(=O)(=O)[O-].CCO[n+]1cccc(C)c1.
What is the InChIKey of 1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate?
The InChIKey is RXGYNMOMJRFEPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12NO.C8H18O3S/c1-3-10-9-6-4-5-8(2)7-9;1-2-3-4-5-6-7-8-12(9,10)11/h4-7H,3H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate?
1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate has a molecular weight of 331.48 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate is sourced from PubChem (CID 22162575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).