ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol

C15H30N2O5S — CID 158753035

IUPACethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol
SMILESCCCCCCCCC1=NC=C[NH+]1CCO.CCOS(=O)(=O)[O-]
InChIInChI=1S/C13H24N2O.C2H6O4S/c1-2-3-4-5-6-7-8-13-14-9-10-15(13)11-12-16;1-2-6-7(3,4)5/h9-10,16H,2-8,11-12H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyINSIGFLPMXJFEA-UHFFFAOYSA-N
MW350.48 g/mol
LogP0.98
Rot. Bonds11

About ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol

ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol (PubChem CID 158753035) has the molecular formula C15H30N2O5S and a molecular weight of 350.48 g/mol. Its IUPAC name is ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol.

Molecular Properties

Compound Nameethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol
PubChem CID158753035
Molecular FormulaC15H30N2O5S
Molecular Weight350.48 g/mol
Exact Mass350.19
IUPAC Nameethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol
SMILESCCCCCCCCC1=NC=C[NH+]1CCO.CCOS(=O)(=O)[O-]
InChIInChI=1S/C13H24N2O.C2H6O4S/c1-2-3-4-5-6-7-8-13-14-9-10-15(13)11-12-16;1-2-6-7(3,4)5/h9-10,16H,2-8,11-12H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyINSIGFLPMXJFEA-UHFFFAOYSA-N
XLogP0.98
TPSA103.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-(2-undecyl-1H-imidazol-1-ium-1-yl)ethanol
CID 154174238
1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate
CID 140535783
azanium;ethanol;octadecyl sulfate
CID 157483069
azanium;ethanol;tetradecyl sulfate
CID 158184471
ethyl sulfate;triethyl(octadecyl)azanium
CID 22993117
bis(2-aminoethanol);tetradecyl sulfate
CID 21124184
2-hydroxyethylazanium;octadecyl sulfate
CID 6365168
2-butyl-1-methyl-1H-imidazol-1-ium acetate
CID 67264391
ethyl sulfate;tetramethylphosphanium
CID 161050866
cadmium(2+);ethyl sulfate
CID 57361489
ethyl sulfate;thulium(3+)
CID 25022214
dysprosium(3+);ethyl sulfate
CID 57346753

Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol?
The IUPAC name of ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol (CID 158753035) is ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol.
What is the SMILES notation for ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol?
The canonical SMILES for ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol is CCCCCCCCC1=NC=C[NH+]1CCO.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol?
The InChIKey is INSIGFLPMXJFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.C2H6O4S/c1-2-3-4-5-6-7-8-13-14-9-10-15(13)11-12-16;1-2-6-7(3,4)5/h9-10,16H,2-8,11-12H2,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol?
ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol has a molecular weight of 350.48 g/mol, XLogP of 0.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol is sourced from PubChem (CID 158753035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).