1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid

C14H22N2O3S — CID 173341680

IUPAC1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid
SMILESC=CN1CCN(C)C1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H14N2.C7H8O3S/c1-4-9-6-5-8(3)7(9)2;1-6-2-4-7(5-3-6)11(8,9)10/h4,7H,1,5-6H2,2-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyFZJLLYCYUSWUOK-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.97
Rot. Bonds2

About 1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid

1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid (PubChem CID 173341680) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid
PubChem CID173341680
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid
SMILESC=CN1CCN(C)C1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H14N2.C7H8O3S/c1-4-9-6-5-8(3)7(9)2;1-6-2-4-7(5-3-6)11(8,9)10/h4,7H,1,5-6H2,2-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyFZJLLYCYUSWUOK-UHFFFAOYSA-N
XLogP1.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid?
The IUPAC name of 1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid (CID 173341680) is 1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid is C=CN1CCN(C)C1C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid?
The InChIKey is FZJLLYCYUSWUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.C7H8O3S/c1-4-9-6-5-8(3)7(9)2;1-6-2-4-7(5-3-6)11(8,9)10/h4,7H,1,5-6H2,2-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid?
1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid has a molecular weight of 298.41 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2,3-dimethylimidazolidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173341680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).