1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate

C16H24N2O3S — CID 22251185

IUPAC1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate
SMILESCCCC[n+]1ccn(CC)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H17N2.C7H8O3S/c1-3-5-6-11-8-7-10(4-2)9-11;1-6-2-4-7(5-3-6)11(8,9)10/h7-9H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKHEHAQBNBQHEHF-UHFFFAOYSA-M
MW324.45 g/mol
LogP2.49
Rot. Bonds5

About 1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate

1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate (PubChem CID 22251185) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate
PubChem CID22251185
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate
SMILESCCCC[n+]1ccn(CC)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H17N2.C7H8O3S/c1-3-5-6-11-8-7-10(4-2)9-11;1-6-2-4-7(5-3-6)11(8,9)10/h7-9H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKHEHAQBNBQHEHF-UHFFFAOYSA-M
XLogP2.49
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-ethylimidazol-1-ium
CID 10313448
4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
CID 21260126
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
dodecakis(1-butyl-3-ethylimidazol-1-ium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 173063485
1-butyl-4-methylpyridin-1-ium;hydrogen sulfate
CID 67481189
1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium
CID 123248524
1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate
CID 159228828
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride
CID 101342298
1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate
CID 86677013

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate (CID 22251185) is 1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate is CCCC[n+]1ccn(CC)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate?
The InChIKey is KHEHAQBNBQHEHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.C7H8O3S/c1-3-5-6-11-8-7-10(4-2)9-11;1-6-2-4-7(5-3-6)11(8,9)10/h7-9H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate?
1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate has a molecular weight of 324.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 22251185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).