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

C24H27IN2O2 — CID 10029005

IUPAC5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCCCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-]
InChIInChI=1S/C24H27N2O2.HI/c1-3-10-22-25(2)15-16-26(22)18-21-17-24(23(27)28-21,19-11-6-4-7-12-19)20-13-8-5-9-14-20;/h4-9,11-16,21H,3,10,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyGREIMWOIFZCDJW-UHFFFAOYSA-M
MW502.40 g/mol
LogP0.57
Rot. Bonds6

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

5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide (PubChem CID 10029005) has the molecular formula C24H27IN2O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is 5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide.

Molecular Properties

Compound Name5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
PubChem CID10029005
Molecular FormulaC24H27IN2O2
Molecular Weight502.40 g/mol
Exact Mass502.11
IUPAC Name5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCCCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-]
InChIInChI=1S/C24H27N2O2.HI/c1-3-10-22-25(2)15-16-26(22)18-21-17-24(23(27)28-21,19-11-6-4-7-12-19)20-13-8-5-9-14-20;/h4-9,11-16,21H,3,10,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyGREIMWOIFZCDJW-UHFFFAOYSA-M
XLogP0.57
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 50.57
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-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The IUPAC name of 5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide (CID 10029005) is 5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide.
What is the SMILES notation for 5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The canonical SMILES for 5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide is CCCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-].
What is the InChIKey of 5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
The InChIKey is GREIMWOIFZCDJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2O2.HI/c1-3-10-22-25(2)15-16-26(22)18-21-17-24(23(27)28-21,19-11-6-4-7-12-19)20-13-8-5-9-14-20;/h4-9,11-16,21H,3,10,17-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide?
5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide has a molecular weight of 502.40 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-2-propylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one iodide is sourced from PubChem (CID 10029005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).