1-butyl-4-ethylpyridin-1-ium;methanesulfonate

C12H21NO3S — CID 171570480

IUPAC1-butyl-4-ethylpyridin-1-ium;methanesulfonate
SMILESCCCC[n+]1ccc(CC)cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C11H18N.CH4O3S/c1-3-5-8-12-9-6-11(4-2)7-10-12;1-5(2,3)4/h6-7,9-10H,3-5,8H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWMFPUOYGVFCPBJ-UHFFFAOYSA-M
MW259.37 g/mol
LogP1.50
Rot. Bonds4

About 1-butyl-4-ethylpyridin-1-ium;methanesulfonate

1-butyl-4-ethylpyridin-1-ium;methanesulfonate (PubChem CID 171570480) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-butyl-4-ethylpyridin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-butyl-4-ethylpyridin-1-ium;methanesulfonate
PubChem CID171570480
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-butyl-4-ethylpyridin-1-ium;methanesulfonate
SMILESCCCC[n+]1ccc(CC)cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C11H18N.CH4O3S/c1-3-5-8-12-9-6-11(4-2)7-10-12;1-5(2,3)4/h6-7,9-10H,3-5,8H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWMFPUOYGVFCPBJ-UHFFFAOYSA-M
XLogP1.50
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.50
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

4-ethyl-1-hexylpyridin-1-ium;methanesulfonate
CID 171571133
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-butyl-4-propylpyridin-1-ium;methanesulfonic acid
CID 175583763
1-butyl-4-methylpyridin-1-ium;hydrogen sulfate
CID 67481189
1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
1-butyl-4-pentylpyridin-1-ium
CID 69385762
(1-butylpyridin-1-ium-4-yl)methanamine
CID 91902595
1-butyl-3-ethylpyridin-1-ium
CID 66672600
3-butyl-1-decylpyridin-1-ium;methanesulfonate
CID 171571359
1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
CID 171615262
1-butyl-4-propylpyridin-1-ium acetate
CID 171570431

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-ethylpyridin-1-ium;methanesulfonate?
The IUPAC name of 1-butyl-4-ethylpyridin-1-ium;methanesulfonate (CID 171570480) is 1-butyl-4-ethylpyridin-1-ium;methanesulfonate.
What is the SMILES notation for 1-butyl-4-ethylpyridin-1-ium;methanesulfonate?
The canonical SMILES for 1-butyl-4-ethylpyridin-1-ium;methanesulfonate is CCCC[n+]1ccc(CC)cc1.CS(=O)(=O)[O-].
What is the InChIKey of 1-butyl-4-ethylpyridin-1-ium;methanesulfonate?
The InChIKey is WMFPUOYGVFCPBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N.CH4O3S/c1-3-5-8-12-9-6-11(4-2)7-10-12;1-5(2,3)4/h6-7,9-10H,3-5,8H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-4-ethylpyridin-1-ium;methanesulfonate?
1-butyl-4-ethylpyridin-1-ium;methanesulfonate has a molecular weight of 259.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-ethylpyridin-1-ium;methanesulfonate is sourced from PubChem (CID 171570480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).