2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol

C57H113N2O+ — CID 175770785

IUPAC2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCCC(CCCCCCCCCCCCCC)n1cc[n+](CCO)c1
InChIInChI=1S/C57H113N2O/c1-4-7-10-13-16-19-22-25-26-27-28-30-33-36-39-42-47-56(46-41-38-35-32-29-23-20-17-14-11-8-5-2)48-44-45-50-57(59-52-51-58(55-59)53-54-60)49-43-40-37-34-31-24-21-18-15-12-9-6-3/h51-52,55-57,60H,4-50,53-54H2,1-3H3/q+1
InChIKeyXWLQQBLWFPJZAL-UHFFFAOYSA-N
MW842.54 g/mol
LogP19.32
Rot. Bonds51

About 2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol

2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol (PubChem CID 175770785) has the molecular formula C57H113N2O+ and a molecular weight of 842.54 g/mol. Its IUPAC name is 2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol
PubChem CID175770785
Molecular FormulaC57H113N2O+
Molecular Weight842.54 g/mol
Exact Mass841.88
IUPAC Name2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCCC(CCCCCCCCCCCCCC)n1cc[n+](CCO)c1
InChIInChI=1S/C57H113N2O/c1-4-7-10-13-16-19-22-25-26-27-28-30-33-36-39-42-47-56(46-41-38-35-32-29-23-20-17-14-11-8-5-2)48-44-45-50-57(59-52-51-58(55-59)53-54-60)49-43-40-37-34-31-24-21-18-15-12-9-6-3/h51-52,55-57,60H,4-50,53-54H2,1-3H3/q+1
InChIKeyXWLQQBLWFPJZAL-UHFFFAOYSA-N
XLogP19.32
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds51
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.54
LogP ≤ 519.32
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-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
CID 162497193
1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
CID 87773361
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-decan-2-yl-3-octylimidazol-3-ium
CID 87816105
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-ethyl-3-(24-tetradecyloctatriaconta-1,3,5,7,9,11,13,15,17-nonayn-19-yl)imidazol-1-ium;1-(4-hexadecylicosyl)-3-methylimidazol-3-ium;1-methyl-3-(15-tetradecylheptatriacontan-19-yl)imidazol-1-ium;molecular hydrogen;2-[3-(24-tetradecyloctatriacontan-19-yl)imidazol-1-ium-1-yl]ethanol;2-[3-(20-tetradecyltetratriacontan-15-yl)imidazol-1-ium-1-yl]ethanol;pentachloride
CID 163833255
1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium
CID 87816099
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
1-ethyl-3-octan-2-ylimidazol-1-ium
CID 175596786
3-pentylundecan-1-ol
CID 118576679

Frequently Asked Questions

What is the IUPAC name of 2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol (CID 175770785) is 2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCCC(CCCCCCCCCCCCCC)n1cc[n+](CCO)c1.
What is the InChIKey of 2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol?
The InChIKey is XWLQQBLWFPJZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H113N2O/c1-4-7-10-13-16-19-22-25-26-27-28-30-33-36-39-42-47-56(46-41-38-35-32-29-23-20-17-14-11-8-5-2)48-44-45-50-57(59-52-51-58(55-59)53-54-60)49-43-40-37-34-31-24-21-18-15-12-9-6-3/h51-52,55-57,60H,4-50,53-54H2,1-3H3/q+1.
What are the key properties of 2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol?
2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol has a molecular weight of 842.54 g/mol, XLogP of 19.32, 51 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 175770785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).