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

C23H25IN2O2 — CID 11755221

IUPAC5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-]
InChIInChI=1S/C23H25N2O2.HI/c1-3-21-24(2)14-15-25(21)17-20-16-23(22(26)27-20,18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4-15,20H,3,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyHLNBALUEPAHBJO-UHFFFAOYSA-M
MW488.37 g/mol
LogP0.18
Rot. Bonds5

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

5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide (PubChem CID 11755221) has the molecular formula C23H25IN2O2 and a molecular weight of 488.37 g/mol. Its IUPAC name is 5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide.

Molecular Properties

Compound Name5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
PubChem CID11755221
Molecular FormulaC23H25IN2O2
Molecular Weight488.37 g/mol
Exact Mass488.10
IUPAC Name5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-]
InChIInChI=1S/C23H25N2O2.HI/c1-3-21-24(2)14-15-25(21)17-20-16-23(22(26)27-20,18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4-15,20H,3,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyHLNBALUEPAHBJO-UHFFFAOYSA-M
XLogP0.18
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 50.18
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-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The IUPAC name of 5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide (CID 11755221) is 5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide.
What is the SMILES notation for 5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The canonical SMILES for 5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide is CCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-].
What is the InChIKey of 5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The InChIKey is HLNBALUEPAHBJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O2.HI/c1-3-21-24(2)14-15-25(21)17-20-16-23(22(26)27-20,18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4-15,20H,3,16-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide has a molecular weight of 488.37 g/mol, XLogP of 0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide is sourced from PubChem (CID 11755221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).