2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium

C22H18N2O2 — CID 71405490

IUPAC2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium
SMILESCOC1(c2ccccc2)N=C(c2ccccc2)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C22H18N2O2/c1-26-22(19-15-9-4-10-16-19)23-20(17-11-5-2-6-12-17)21(24(22)25)18-13-7-3-8-14-18/h2-16H,1H3
InChIKeyRBXLMTISAPOTCJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.95
Rot. Bonds4

About 2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium

2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium (PubChem CID 71405490) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium.

Molecular Properties

Compound Name2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium
PubChem CID71405490
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium
SMILESCOC1(c2ccccc2)N=C(c2ccccc2)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C22H18N2O2/c1-26-22(19-15-9-4-10-16-19)23-20(17-11-5-2-6-12-17)21(24(22)25)18-13-7-3-8-14-18/h2-16H,1H3
InChIKeyRBXLMTISAPOTCJ-UHFFFAOYSA-N
XLogP3.95
TPSA47.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium?
The IUPAC name of 2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium (CID 71405490) is 2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium.
What is the SMILES notation for 2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium?
The canonical SMILES for 2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium is COC1(c2ccccc2)N=C(c2ccccc2)C(c2ccccc2)=[N+]1[O-].
What is the InChIKey of 2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium?
The InChIKey is RBXLMTISAPOTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-26-22(19-15-9-4-10-16-19)23-20(17-11-5-2-6-12-17)21(24(22)25)18-13-7-3-8-14-18/h2-16H,1H3.
What are the key properties of 2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium?
2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium has a molecular weight of 342.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-oxido-2,4,5-triphenylimidazol-1-ium is sourced from PubChem (CID 71405490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).