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

C25H29IN2O2 — CID 10414180

IUPAC5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
SMILESC[n+]1ccn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)c1C(C)(C)C.[I-]
InChIInChI=1S/C25H29N2O2.HI/c1-24(2,3)22-26(4)15-16-27(22)18-21-17-25(23(28)29-21,19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-16,21H,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyCPKVMWGUQLIZNH-UHFFFAOYSA-M
MW516.42 g/mol
LogP0.92
Rot. Bonds4

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

5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide (PubChem CID 10414180) has the molecular formula C25H29IN2O2 and a molecular weight of 516.42 g/mol. Its IUPAC name is 5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide.

Molecular Properties

Compound Name5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
PubChem CID10414180
Molecular FormulaC25H29IN2O2
Molecular Weight516.42 g/mol
Exact Mass516.13
IUPAC Name5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
SMILESC[n+]1ccn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)c1C(C)(C)C.[I-]
InChIInChI=1S/C25H29N2O2.HI/c1-24(2,3)22-26(4)15-16-27(22)18-21-17-25(23(28)29-21,19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-16,21H,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyCPKVMWGUQLIZNH-UHFFFAOYSA-M
XLogP0.92
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 50.92
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-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The IUPAC name of 5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide (CID 10414180) is 5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide.
What is the SMILES notation for 5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The canonical SMILES for 5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide is C[n+]1ccn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)c1C(C)(C)C.[I-].
What is the InChIKey of 5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The InChIKey is CPKVMWGUQLIZNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29N2O2.HI/c1-24(2,3)22-26(4)15-16-27(22)18-21-17-25(23(28)29-21,19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-16,21H,17-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide has a molecular weight of 516.42 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyl-3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide is sourced from PubChem (CID 10414180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).