ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol

C20H44N2O5S — CID 88520074

IUPACethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol
SMILESCCCCCCCCCCCC1N(CC)CC[NH+]1C(C)O.CCOS(=O)(=O)[O-]
InChIInChI=1S/C18H38N2O.C2H6O4S/c1-4-6-7-8-9-10-11-12-13-14-18-19(5-2)15-16-20(18)17(3)21;1-2-6-7(3,4)5/h17-18,21H,4-16H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyDXXKSCBJKCXRMW-UHFFFAOYSA-N
MW424.65 g/mol
LogP2.28
Rot. Bonds14

About ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol

ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol (PubChem CID 88520074) has the molecular formula C20H44N2O5S and a molecular weight of 424.65 g/mol. Its IUPAC name is ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol.

Molecular Properties

Compound Nameethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol
PubChem CID88520074
Molecular FormulaC20H44N2O5S
Molecular Weight424.65 g/mol
Exact Mass424.30
IUPAC Nameethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol
SMILESCCCCCCCCCCCC1N(CC)CC[NH+]1C(C)O.CCOS(=O)(=O)[O-]
InChIInChI=1S/C18H38N2O.C2H6O4S/c1-4-6-7-8-9-10-11-12-13-14-18-19(5-2)15-16-20(18)17(3)21;1-2-6-7(3,4)5/h17-18,21H,4-16H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyDXXKSCBJKCXRMW-UHFFFAOYSA-N
XLogP2.28
TPSA94.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.65
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol?
The IUPAC name of ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol (CID 88520074) is ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol.
What is the SMILES notation for ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol?
The canonical SMILES for ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol is CCCCCCCCCCCC1N(CC)CC[NH+]1C(C)O.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol?
The InChIKey is DXXKSCBJKCXRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O.C2H6O4S/c1-4-6-7-8-9-10-11-12-13-14-18-19(5-2)15-16-20(18)17(3)21;1-2-6-7(3,4)5/h17-18,21H,4-16H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol?
ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol has a molecular weight of 424.65 g/mol, XLogP of 2.28, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol is sourced from PubChem (CID 88520074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).