5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide

C22H23IN2O2 — CID 10254292

IUPAC5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCCn1cc[n+](CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)c1.[I-]
InChIInChI=1S/C22H23N2O2.HI/c1-2-23-13-14-24(17-23)16-20-15-22(21(25)26-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-14,17,20H,2,15-16H2,1H3;1H/q+1;/p-1
InChIKeyYHWBNEJHWUJUOY-UHFFFAOYSA-M
MW474.34 g/mol
LogP0.10
Rot. Bonds5

About 5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide

5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide (PubChem CID 10254292) has the molecular formula C22H23IN2O2 and a molecular weight of 474.34 g/mol. Its IUPAC name is 5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide.

Molecular Properties

Compound Name5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
PubChem CID10254292
Molecular FormulaC22H23IN2O2
Molecular Weight474.34 g/mol
Exact Mass474.08
IUPAC Name5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCCn1cc[n+](CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)c1.[I-]
InChIInChI=1S/C22H23N2O2.HI/c1-2-23-13-14-24(17-23)16-20-15-22(21(25)26-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-14,17,20H,2,15-16H2,1H3;1H/q+1;/p-1
InChIKeyYHWBNEJHWUJUOY-UHFFFAOYSA-M
XLogP0.10
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The IUPAC name of 5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide (CID 10254292) is 5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide.
What is the SMILES notation for 5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The canonical SMILES for 5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide is CCn1cc[n+](CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)c1.[I-].
What is the InChIKey of 5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The InChIKey is YHWBNEJHWUJUOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2O2.HI/c1-2-23-13-14-24(17-23)16-20-15-22(21(25)26-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-14,17,20H,2,15-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide has a molecular weight of 474.34 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylimidazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide is sourced from PubChem (CID 10254292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).