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

C₁₇H₃₂N₂O₄S — CID 102339283

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 Name: 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 102339283
• Molecular Formula: C₁₇H₃₂N₂O₄S
• Molecular Weight: 360.52 g/mol
• Exact Mass: 360.21
• IUPAC Name: 3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCC[n+]1ccn(CCCCCCCCCCCO)c1
• InChI: 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
• InChIKey: GVQJUCIKCASWLU-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 86.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.52
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

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).

Sources

• PubChem CID 102339283 — identifiers, structure, computed properties (public domain)

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