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

C23H25IN2O3 — CID 10029095

IUPAC5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCOCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-]
InChIInChI=1S/C23H25N2O3.HI/c1-24-13-14-25(21(24)17-27-2)16-20-15-23(22(26)28-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-14,20H,15-17H2,1-2H3;1H/q+1;/p-1
InChIKeyTVJOKPAWFUYJMQ-UHFFFAOYSA-M
MW504.37 g/mol
LogP-0.24
Rot. Bonds6

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

5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide (PubChem CID 10029095) has the molecular formula C23H25IN2O3 and a molecular weight of 504.37 g/mol. Its IUPAC name is 5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide.

Molecular Properties

Compound Name5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide
PubChem CID10029095
Molecular FormulaC23H25IN2O3
Molecular Weight504.37 g/mol
Exact Mass504.09
IUPAC Name5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide
SMILESCOCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-]
InChIInChI=1S/C23H25N2O3.HI/c1-24-13-14-25(21(24)17-27-2)16-20-15-23(22(26)28-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-14,20H,15-17H2,1-2H3;1H/q+1;/p-1
InChIKeyTVJOKPAWFUYJMQ-UHFFFAOYSA-M
XLogP-0.24
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 5-0.24
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-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide?
The IUPAC name of 5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide (CID 10029095) is 5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide.
What is the SMILES notation for 5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide?
The canonical SMILES for 5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide is COCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C.[I-].
What is the InChIKey of 5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide?
The InChIKey is TVJOKPAWFUYJMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O3.HI/c1-24-13-14-25(21(24)17-27-2)16-20-15-23(22(26)28-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-14,20H,15-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide?
5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide has a molecular weight of 504.37 g/mol, XLogP of -0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(methoxymethyl)-3-methylimidazol-3-ium-1-yl]methyl]-3,3-diphenyloxolan-2-one iodide is sourced from PubChem (CID 10029095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).