2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide

C8H13IN2O2 — CID 141270887

IUPAC2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide
SMILESCC[n+]1ccn(C(C=O)OC)c1.[I-]
InChIInChI=1S/C8H13N2O2.HI/c1-3-9-4-5-10(7-9)8(6-11)12-2;/h4-8H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyHSIYAKQQYJFNKZ-UHFFFAOYSA-M
MW296.11 g/mol
LogP-2.86
Rot. Bonds4

About 2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide

2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide (PubChem CID 141270887) has the molecular formula C8H13IN2O2 and a molecular weight of 296.11 g/mol. Its IUPAC name is 2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide.

Molecular Properties

Compound Name2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide
PubChem CID141270887
Molecular FormulaC8H13IN2O2
Molecular Weight296.11 g/mol
Exact Mass296.00
IUPAC Name2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide
SMILESCC[n+]1ccn(C(C=O)OC)c1.[I-]
InChIInChI=1S/C8H13N2O2.HI/c1-3-9-4-5-10(7-9)8(6-11)12-2;/h4-8H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyHSIYAKQQYJFNKZ-UHFFFAOYSA-M
XLogP-2.86
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 5-2.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide?
The IUPAC name of 2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide (CID 141270887) is 2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide.
What is the SMILES notation for 2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide?
The canonical SMILES for 2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide is CC[n+]1ccn(C(C=O)OC)c1.[I-].
What is the InChIKey of 2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide?
The InChIKey is HSIYAKQQYJFNKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13N2O2.HI/c1-3-9-4-5-10(7-9)8(6-11)12-2;/h4-8H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide?
2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide has a molecular weight of 296.11 g/mol, XLogP of -2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylimidazol-3-ium-1-yl)-2-methoxyacetaldehyde iodide is sourced from PubChem (CID 141270887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).