3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate

C17H32N2O4S — CID 102339283

IUPAC3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1ccn(CCCCCCCCCCCO)c1
InChIInChI=1S/C17H32N2O4S/c20-15-9-7-5-3-1-2-4-6-8-11-18-13-14-19(17-18)12-10-16-24(21,22)23/h13-14,17,20H,1-12,15-16H2
InChIKeyGVQJUCIKCASWLU-UHFFFAOYSA-N
MW360.52 g/mol
LogP2.21
Rot. Bonds15

About 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate

3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 102339283) has the molecular formula C17H32N2O4S and a molecular weight of 360.52 g/mol. Its IUPAC name is 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID102339283
Molecular FormulaC17H32N2O4S
Molecular Weight360.52 g/mol
Exact Mass360.21
IUPAC Name3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1ccn(CCCCCCCCCCCO)c1
InChIInChI=1S/C17H32N2O4S/c20-15-9-7-5-3-1-2-4-6-8-11-18-13-14-19(17-18)12-10-16-24(21,22)23/h13-14,17,20H,1-12,15-16H2
InChIKeyGVQJUCIKCASWLU-UHFFFAOYSA-N
XLogP2.21
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
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

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
3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate
CID 172815722
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001
CID 102264657
CID 102264657
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 11339599
1,3-dioctylimidazol-1-ium acetate
CID 142550854
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901

Frequently Asked Questions

What is the IUPAC name of 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate (CID 102339283) is 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1ccn(CCCCCCCCCCCO)c1.
What is the InChIKey of 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is GVQJUCIKCASWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4S/c20-15-9-7-5-3-1-2-4-6-8-11-18-13-14-19(17-18)12-10-16-24(21,22)23/h13-14,17,20H,1-12,15-16H2.
What are the key properties of 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 360.52 g/mol, XLogP of 2.21, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 102339283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).