1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide

C21H25IN2 — CID 13117565

IUPAC1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide
SMILESCC[N+]1=C(c2ccccc2)C(c2ccccc2)=NC1(CC)CC.[I-]
InChIInChI=1S/C21H25N2.HI/c1-4-21(5-2)22-19(17-13-9-7-10-14-17)20(23(21)6-3)18-15-11-8-12-16-18;/h7-16H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyOYLWCMICYYVWBF-UHFFFAOYSA-M
MW432.35 g/mol
LogP1.53
Rot. Bonds5

About 1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide

1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide (PubChem CID 13117565) has the molecular formula C21H25IN2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide.

Molecular Properties

Compound Name1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide
PubChem CID13117565
Molecular FormulaC21H25IN2
Molecular Weight432.35 g/mol
Exact Mass432.11
IUPAC Name1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide
SMILESCC[N+]1=C(c2ccccc2)C(c2ccccc2)=NC1(CC)CC.[I-]
InChIInChI=1S/C21H25N2.HI/c1-4-21(5-2)22-19(17-13-9-7-10-14-17)20(23(21)6-3)18-15-11-8-12-16-18;/h7-16H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyOYLWCMICYYVWBF-UHFFFAOYSA-M
XLogP1.53
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide?
The IUPAC name of 1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide (CID 13117565) is 1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide.
What is the SMILES notation for 1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide?
The canonical SMILES for 1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide is CC[N+]1=C(c2ccccc2)C(c2ccccc2)=NC1(CC)CC.[I-].
What is the InChIKey of 1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide?
The InChIKey is OYLWCMICYYVWBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N2.HI/c1-4-21(5-2)22-19(17-13-9-7-10-14-17)20(23(21)6-3)18-15-11-8-12-16-18;/h7-16H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide?
1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide has a molecular weight of 432.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide is sourced from PubChem (CID 13117565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).