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

C24H27IN2O3 — CID 10346520

IUPAC5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCOCCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-]
InChIInChI=1S/C24H27N2O3.HI/c1-25-14-15-26(22(25)13-16-28-2)18-21-17-24(23(27)29-21,19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,14-15,21H,13,16-18H2,1-2H3;1H/q+1;/p-1
InChIKeyUCPQINPTELDSMW-UHFFFAOYSA-M
MW518.40 g/mol
LogP-0.19
Rot. Bonds7

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

5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide (PubChem CID 10346520) has the molecular formula C24H27IN2O3 and a molecular weight of 518.40 g/mol. Its IUPAC name is 5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide.

Molecular Properties

Compound Name5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide
PubChem CID10346520
Molecular FormulaC24H27IN2O3
Molecular Weight518.40 g/mol
Exact Mass518.11
IUPAC Name5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCOCCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-]
InChIInChI=1S/C24H27N2O3.HI/c1-25-14-15-26(22(25)13-16-28-2)18-21-17-24(23(27)29-21,19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,14-15,21H,13,16-18H2,1-2H3;1H/q+1;/p-1
InChIKeyUCPQINPTELDSMW-UHFFFAOYSA-M
XLogP-0.19
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide?
The IUPAC name of 5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide (CID 10346520) is 5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide.
What is the SMILES notation for 5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide?
The canonical SMILES for 5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide is COCCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-].
What is the InChIKey of 5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide?
The InChIKey is UCPQINPTELDSMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2O3.HI/c1-25-14-15-26(22(25)13-16-28-2)18-21-17-24(23(27)29-21,19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,14-15,21H,13,16-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide?
5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide has a molecular weight of 518.40 g/mol, XLogP of -0.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-methoxyethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide is sourced from PubChem (CID 10346520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).