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

C24H27IN2O2 — CID 10458713

IUPAC5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCC(C)c1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-]
InChIInChI=1S/C24H27N2O2.HI/c1-18(2)22-25(3)14-15-26(22)17-21-16-24(23(27)28-21,19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-15,18,21H,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyZXLCSRRQXMJXNH-UHFFFAOYSA-M
MW502.40 g/mol
LogP0.74
Rot. Bonds5

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

5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide (PubChem CID 10458713) has the molecular formula C24H27IN2O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is 5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide.

Molecular Properties

Compound Name5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
PubChem CID10458713
Molecular FormulaC24H27IN2O2
Molecular Weight502.40 g/mol
Exact Mass502.11
IUPAC Name5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCC(C)c1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-]
InChIInChI=1S/C24H27N2O2.HI/c1-18(2)22-25(3)14-15-26(22)17-21-16-24(23(27)28-21,19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-15,18,21H,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyZXLCSRRQXMJXNH-UHFFFAOYSA-M
XLogP0.74
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 50.74
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-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The IUPAC name of 5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide (CID 10458713) is 5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide.
What is the SMILES notation for 5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The canonical SMILES for 5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide is CC(C)c1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-].
What is the InChIKey of 5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The InChIKey is ZXLCSRRQXMJXNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2O2.HI/c1-18(2)22-25(3)14-15-26(22)17-21-16-24(23(27)28-21,19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-15,18,21H,16-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide has a molecular weight of 502.40 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide is sourced from PubChem (CID 10458713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).