2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate

C9H16N2O4 — CID 90424477

IUPAC2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate
SMILESCC(=O)[O-].OCCOCC[NH+]1C=CN=C1
InChIInChI=1S/C7H12N2O2.C2H4O2/c10-4-6-11-5-3-9-2-1-8-7-9;1-2(3)4/h1-2,7,10H,3-6H2;1H3,(H,3,4)
InChIKeyOSQGWKGPOJCZNV-UHFFFAOYSA-N
MW216.24 g/mol
LogP-2.85
Rot. Bonds5

About 2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate

2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate (PubChem CID 90424477) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate.

Molecular Properties

Compound Name2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate
PubChem CID90424477
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate
SMILESCC(=O)[O-].OCCOCC[NH+]1C=CN=C1
InChIInChI=1S/C7H12N2O2.C2H4O2/c10-4-6-11-5-3-9-2-1-8-7-9;1-2(3)4/h1-2,7,10H,3-6H2;1H3,(H,3,4)
InChIKeyOSQGWKGPOJCZNV-UHFFFAOYSA-N
XLogP-2.85
TPSA86.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-2.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-enyl-1H-imidazol-1-ium acetate
CID 66691849
1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate
CID 21328094
acetic acid;2-(2-hydroxyethoxy)ethanol
CID 158067636
1-hydroxyethyl 2-(1H-imidazol-1-ium-1-yl)acetate
CID 154234739
2-(2-hydroxyethoxy)ethanol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;tetrakis(2-methylprop-2-enoate)
CID 18957552
2-(2-hydroxyethoxy)acetate
CID 22628635
sodium 2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 165437635
chloro acetate;2-(2-hydroxyethoxy)ethanol
CID 170842530
1-ethyl-1H-imidazol-1-ium iodide
CID 67182468
ethoxyethane;2-(2-hydroxyethoxy)ethanol;propan-2-one
CID 146319223
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 91699049
2-(2-ethoxyethoxy)ethanol;propan-2-one
CID 158361782

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate?
The IUPAC name of 2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate (CID 90424477) is 2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate.
What is the SMILES notation for 2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate?
The canonical SMILES for 2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate is CC(=O)[O-].OCCOCC[NH+]1C=CN=C1.
What is the InChIKey of 2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate?
The InChIKey is OSQGWKGPOJCZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2.C2H4O2/c10-4-6-11-5-3-9-2-1-8-7-9;1-2(3)4/h1-2,7,10H,3-6H2;1H3,(H,3,4).
What are the key properties of 2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate?
2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate has a molecular weight of 216.24 g/mol, XLogP of -2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate is sourced from PubChem (CID 90424477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).