1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate

C13H24N2O3S — CID 118645254

IUPAC1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate
SMILESCCOCC[n+]1ccn(CC)c1.CSCCC(=O)[O-]
InChIInChI=1S/C9H17N2O.C4H8O2S/c1-3-10-5-6-11(9-10)7-8-12-4-2;1-7-3-2-4(5)6/h5-6,9H,3-4,7-8H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyXQUBIUFAHNVAHI-UHFFFAOYSA-M
MW288.41 g/mol
LogP0.32
Rot. Bonds8

About 1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate

1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate (PubChem CID 118645254) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate
PubChem CID118645254
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate
SMILESCCOCC[n+]1ccn(CC)c1.CSCCC(=O)[O-]
InChIInChI=1S/C9H17N2O.C4H8O2S/c1-3-10-5-6-11(9-10)7-8-12-4-2;1-7-3-2-4(5)6/h5-6,9H,3-4,7-8H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyXQUBIUFAHNVAHI-UHFFFAOYSA-M
XLogP0.32
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate (CID 118645254) is 1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate is CCOCC[n+]1ccn(CC)c1.CSCCC(=O)[O-].
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate?
The InChIKey is XQUBIUFAHNVAHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2O.C4H8O2S/c1-3-10-5-6-11(9-10)7-8-12-4-2;1-7-3-2-4(5)6/h5-6,9H,3-4,7-8H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of 1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate?
1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate has a molecular weight of 288.41 g/mol, XLogP of 0.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate is sourced from PubChem (CID 118645254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).