3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate

C10H18N2O4S — CID 172815722

IUPAC3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCOCCn1cc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C10H18N2O4S/c1-2-16-8-7-12-6-5-11(10-12)4-3-9-17(13,14)15/h5-6,10H,2-4,7-9H2,1H3
InChIKeySTYUWVCFXWFAKC-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.25
Rot. Bonds8

About 3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate

3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 172815722) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID172815722
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCOCCn1cc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C10H18N2O4S/c1-2-16-8-7-12-6-5-11(10-12)4-3-9-17(13,14)15/h5-6,10H,2-4,7-9H2,1H3
InChIKeySTYUWVCFXWFAKC-UHFFFAOYSA-N
XLogP-0.25
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.25
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2-ethoxyethyl)imidazol-1-ium
CID 59112282
sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate
CID 102041257
4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate
CID 102531374
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate
CID 102339283
1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
CID 102407090
1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide
CID 87189348
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001
1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide
CID 169209876
1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)
CID 88537402

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate (CID 172815722) is 3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate is CCOCCn1cc[n+](CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is STYUWVCFXWFAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-2-16-8-7-12-6-5-11(10-12)4-3-9-17(13,14)15/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 262.33 g/mol, XLogP of -0.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 172815722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).