1-butyl-4-propylpyridin-1-ium;methanesulfonic acid

C13H24NO3S+ — CID 175583763

IUPAC1-butyl-4-propylpyridin-1-ium;methanesulfonic acid
SMILESCCCC[n+]1ccc(CCC)cc1.CS(=O)(=O)O
InChIInChI=1S/C12H20N.CH4O3S/c1-3-5-9-13-10-7-12(6-4-2)8-11-13;1-5(2,3)4/h7-8,10-11H,3-6,9H2,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyUXSAYYNVOYODES-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.23
Rot. Bonds5

About 1-butyl-4-propylpyridin-1-ium;methanesulfonic acid

1-butyl-4-propylpyridin-1-ium;methanesulfonic acid (PubChem CID 175583763) has the molecular formula C13H24NO3S+ and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-butyl-4-propylpyridin-1-ium;methanesulfonic acid.

Molecular Properties

Compound Name1-butyl-4-propylpyridin-1-ium;methanesulfonic acid
PubChem CID175583763
Molecular FormulaC13H24NO3S+
Molecular Weight274.41 g/mol
Exact Mass274.15
IUPAC Name1-butyl-4-propylpyridin-1-ium;methanesulfonic acid
SMILESCCCC[n+]1ccc(CCC)cc1.CS(=O)(=O)O
InChIInChI=1S/C12H20N.CH4O3S/c1-3-5-9-13-10-7-12(6-4-2)8-11-13;1-5(2,3)4/h7-8,10-11H,3-6,9H2,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyUXSAYYNVOYODES-UHFFFAOYSA-N
XLogP2.23
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid
CID 175583493
1-butyl-4-propylpyridin-1-ium acetate
CID 171570431
1-pentyl-4-propylpyridin-1-ium
CID 69394623
1-hexadecyl-4-propylpyridin-1-ium
CID 69389334
1-octyl-4-propylpyridin-1-ium
CID 18377811
1-butyl-4-ethylpyridin-1-ium;methanesulfonate
CID 171570480
1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
CID 171615262
1-hexyl-4-propylpyridin-1-ium fluoride
CID 171571557
1-nonyl-4-propylpyridin-1-ium fluoride
CID 171569989
1-butyl-4-pentylpyridin-1-ium
CID 69385762
1,4-dipropylpyridin-1-ium
CID 69396586
1-butyl-4-methylpyridin-1-ium;hydrogen sulfate
CID 67481189

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-propylpyridin-1-ium;methanesulfonic acid?
The IUPAC name of 1-butyl-4-propylpyridin-1-ium;methanesulfonic acid (CID 175583763) is 1-butyl-4-propylpyridin-1-ium;methanesulfonic acid.
What is the SMILES notation for 1-butyl-4-propylpyridin-1-ium;methanesulfonic acid?
The canonical SMILES for 1-butyl-4-propylpyridin-1-ium;methanesulfonic acid is CCCC[n+]1ccc(CCC)cc1.CS(=O)(=O)O.
What is the InChIKey of 1-butyl-4-propylpyridin-1-ium;methanesulfonic acid?
The InChIKey is UXSAYYNVOYODES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.CH4O3S/c1-3-5-9-13-10-7-12(6-4-2)8-11-13;1-5(2,3)4/h7-8,10-11H,3-6,9H2,1-2H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of 1-butyl-4-propylpyridin-1-ium;methanesulfonic acid?
1-butyl-4-propylpyridin-1-ium;methanesulfonic acid has a molecular weight of 274.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-propylpyridin-1-ium;methanesulfonic acid is sourced from PubChem (CID 175583763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).