2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol

C22H43N2O+ — CID 91265587

IUPAC2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCO)c1C
InChIInChI=1S/C22H43N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-24(20-21-25)22(23)2/h18-19,25H,3-17,20-21H2,1-2H3/q+1
InChIKeyHSWJAFMYHNRREN-UHFFFAOYSA-N
MW351.60 g/mol
LogP5.56
Rot. Bonds17

About 2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol

2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol (PubChem CID 91265587) has the molecular formula C22H43N2O+ and a molecular weight of 351.60 g/mol. Its IUPAC name is 2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol
PubChem CID91265587
Molecular FormulaC22H43N2O+
Molecular Weight351.60 g/mol
Exact Mass351.34
IUPAC Name2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCO)c1C
InChIInChI=1S/C22H43N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-24(20-21-25)22(23)2/h18-19,25H,3-17,20-21H2,1-2H3/q+1
InChIKeyHSWJAFMYHNRREN-UHFFFAOYSA-N
XLogP5.56
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.60
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Hexadecyl-3-methylimidazolium Chloride
CID 2734231
1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride
CID 2734227
1-nonyl-1H-imidazole
CID 193906
1-Methyl-3-tetradecylimidazolium chloride
CID 2734229
Nsc-747269
CID 2734233
1,3-Didecyl-2-methyl-1H-imidazolium chloride
CID 2775940
1-Dodecyl-3-methyl-1H-imidazol-3-ium iodide
CID 16211417
alpha-methyl-1H-imidazole-1-ethanol
CID 109233
1-Methyl-3-octylimidazolium
CID 2734224
2-Methyl-1H-imidazole-1-ethanol
CID 74169
1-Dodecyl-3-methylimidazolium bromide
CID 16749605
(1-methyl-1H-imidazol-2-yl)methanol
CID 573612

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol?
The IUPAC name of 2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol (CID 91265587) is 2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol.
What is the SMILES notation for 2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol?
The canonical SMILES for 2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol is CCCCCCCCCCCCCCCC[n+]1ccn(CCO)c1C.
What is the InChIKey of 2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol?
The InChIKey is HSWJAFMYHNRREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-24(20-21-25)22(23)2/h18-19,25H,3-17,20-21H2,1-2H3/q+1.
What are the key properties of 2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol?
2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol has a molecular weight of 351.60 g/mol, XLogP of 5.56, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol is sourced from PubChem (CID 91265587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).