2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride

C35H69ClN2O — CID 66926309

About 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride

2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride (PubChem CID 66926309) has the molecular formula C35H69ClN2O and a molecular weight of 569.40 g/mol. Its IUPAC name is 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride.

Molecular Properties

• Compound Name: 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
• PubChem CID: 66926309
• Molecular Formula: C35H69ClN2O
• Molecular Weight: 569.40 g/mol
• Exact Mass: 568.51
• IUPAC Name: 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
• SMILES: CCCCCCCCC=CCCCCCCCC[N+]1(CCO)CCN=C1CCCCCCCCCCCC.[Cl-]
• InChI: InChI=1S/C35H69N2O.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-37(33-34-38)32-30-36-35(37)29-27-25-23-21-14-12-10-8-6-4-2;/h16-17,38H,3-15,18-34H2,1-2H3;1H/q+1;/p-1
• InChIKey: UKPGCUSGYZDZTE-UHFFFAOYSA-M
• XLogP: 7.56
• TPSA: 32.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 29
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.40
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride?

The IUPAC name of 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride (CID 66926309) is 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride.

What is the SMILES notation for 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride?

The canonical SMILES for 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride is CCCCCCCCC=CCCCCCCCC[N+]1(CCO)CCN=C1CCCCCCCCCCCC.[Cl-].

What is the InChIKey of 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride?

The InChIKey is UKPGCUSGYZDZTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H69N2O.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-37(33-34-38)32-30-36-35(37)29-27-25-23-21-14-12-10-8-6-4-2;/h16-17,38H,3-15,18-34H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride?

2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride has a molecular weight of 569.40 g/mol, XLogP of 7.56, 29 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride is sourced from PubChem (CID 66926309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).