1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate

C13H18N2O3S — CID 10636633

IUPAC1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate
SMILESCCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H11N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-8-5-4-7(2)6-8/h2-5H,1H3,(H,8,9,10);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyHXMUPILCYSJMLQ-UHFFFAOYSA-M
MW282.37 g/mol
LogP1.23
Rot. Bonds2

About 1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate

1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate (PubChem CID 10636633) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate
PubChem CID10636633
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate
SMILESCCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H11N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-8-5-4-7(2)6-8/h2-5H,1H3,(H,8,9,10);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyHXMUPILCYSJMLQ-UHFFFAOYSA-M
XLogP1.23
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate (CID 10636633) is 1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate is CCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate?
The InChIKey is HXMUPILCYSJMLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C6H11N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-8-5-4-7(2)6-8/h2-5H,1H3,(H,8,9,10);4-6H,3H2,1-2H3/q;+1/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate?
1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate has a molecular weight of 282.37 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 10636633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).