1-butyl-2-propylpyridin-1-ium;methanesulfonate

C13H23NO3S — CID 171571386

IUPAC1-butyl-2-propylpyridin-1-ium;methanesulfonate
SMILESCCCC[n+]1ccccc1CCC.CS(=O)(=O)[O-]
InChIInChI=1S/C12H20N.CH4O3S/c1-3-5-10-13-11-7-6-9-12(13)8-4-2;1-5(2,3)4/h6-7,9,11H,3-5,8,10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWADDWHLZGTUNOT-UHFFFAOYSA-M
MW273.40 g/mol
LogP1.89
Rot. Bonds5

About 1-butyl-2-propylpyridin-1-ium;methanesulfonate

1-butyl-2-propylpyridin-1-ium;methanesulfonate (PubChem CID 171571386) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-butyl-2-propylpyridin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-butyl-2-propylpyridin-1-ium;methanesulfonate
PubChem CID171571386
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-butyl-2-propylpyridin-1-ium;methanesulfonate
SMILESCCCC[n+]1ccccc1CCC.CS(=O)(=O)[O-]
InChIInChI=1S/C12H20N.CH4O3S/c1-3-5-10-13-11-7-6-9-12(13)8-4-2;1-5(2,3)4/h6-7,9,11H,3-5,8,10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWADDWHLZGTUNOT-UHFFFAOYSA-M
XLogP1.89
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-butyl-2-propylpyridin-1-ium fluoride
CID 171569920
2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
CID 171570336
2-ethyl-1-heptylpyridin-1-ium;methanesulfonate
CID 171569882
1-heptyl-2-propylpyridin-1-ium fluoride
CID 171570135
2-ethyl-1-propylpyridin-1-ium;methanesulfonate
CID 171570778
1-butyl-2-hexylpyridin-1-ium
CID 69233068
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 101475531
2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866
2-pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium
CID 24865578
2-butyl-1-dodecylpyridin-1-ium
CID 171570143
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-propylpyridin-1-ium;methanesulfonate?
The IUPAC name of 1-butyl-2-propylpyridin-1-ium;methanesulfonate (CID 171571386) is 1-butyl-2-propylpyridin-1-ium;methanesulfonate.
What is the SMILES notation for 1-butyl-2-propylpyridin-1-ium;methanesulfonate?
The canonical SMILES for 1-butyl-2-propylpyridin-1-ium;methanesulfonate is CCCC[n+]1ccccc1CCC.CS(=O)(=O)[O-].
What is the InChIKey of 1-butyl-2-propylpyridin-1-ium;methanesulfonate?
The InChIKey is WADDWHLZGTUNOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N.CH4O3S/c1-3-5-10-13-11-7-6-9-12(13)8-4-2;1-5(2,3)4/h6-7,9,11H,3-5,8,10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-2-propylpyridin-1-ium;methanesulfonate?
1-butyl-2-propylpyridin-1-ium;methanesulfonate has a molecular weight of 273.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-propylpyridin-1-ium;methanesulfonate is sourced from PubChem (CID 171571386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).