4-ethyl-1-hexylpyridin-1-ium;methanesulfonate

C14H25NO3S — CID 171571133

IUPAC4-ethyl-1-hexylpyridin-1-ium;methanesulfonate
SMILESCCCCCC[n+]1ccc(CC)cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C13H22N.CH4O3S/c1-3-5-6-7-10-14-11-8-13(4-2)9-12-14;1-5(2,3)4/h8-9,11-12H,3-7,10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJKJJSZDRYLQWJJ-UHFFFAOYSA-M
MW287.43 g/mol
LogP2.28
Rot. Bonds6

About 4-ethyl-1-hexylpyridin-1-ium;methanesulfonate

4-ethyl-1-hexylpyridin-1-ium;methanesulfonate (PubChem CID 171571133) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-ethyl-1-hexylpyridin-1-ium;methanesulfonate.

Molecular Properties

Compound Name4-ethyl-1-hexylpyridin-1-ium;methanesulfonate
PubChem CID171571133
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name4-ethyl-1-hexylpyridin-1-ium;methanesulfonate
SMILESCCCCCC[n+]1ccc(CC)cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C13H22N.CH4O3S/c1-3-5-6-7-10-14-11-8-13(4-2)9-12-14;1-5(2,3)4/h8-9,11-12H,3-7,10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJKJJSZDRYLQWJJ-UHFFFAOYSA-M
XLogP2.28
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 4-ethyl-1-hexylpyridin-1-ium;methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-4-ethylpyridin-1-ium;methanesulfonate
CID 171570480
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
3-butyl-1-decylpyridin-1-ium;methanesulfonate
CID 171571359
1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
CID 171615262
2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
CID 171570336
2-ethyl-1-heptylpyridin-1-ium;methanesulfonate
CID 171569882
1-decyl-3-ethylpyridin-1-ium;methanesulfonic acid
CID 175583411
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-hexylpyridin-1-ium;methanesulfonate?
The IUPAC name of 4-ethyl-1-hexylpyridin-1-ium;methanesulfonate (CID 171571133) is 4-ethyl-1-hexylpyridin-1-ium;methanesulfonate.
What is the SMILES notation for 4-ethyl-1-hexylpyridin-1-ium;methanesulfonate?
The canonical SMILES for 4-ethyl-1-hexylpyridin-1-ium;methanesulfonate is CCCCCC[n+]1ccc(CC)cc1.CS(=O)(=O)[O-].
What is the InChIKey of 4-ethyl-1-hexylpyridin-1-ium;methanesulfonate?
The InChIKey is JKJJSZDRYLQWJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.CH4O3S/c1-3-5-6-7-10-14-11-8-13(4-2)9-12-14;1-5(2,3)4/h8-9,11-12H,3-7,10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 4-ethyl-1-hexylpyridin-1-ium;methanesulfonate?
4-ethyl-1-hexylpyridin-1-ium;methanesulfonate has a molecular weight of 287.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-hexylpyridin-1-ium;methanesulfonate is sourced from PubChem (CID 171571133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).