2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide

C12H15IN2 — CID 71246440

IUPAC2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide
SMILESCCc1ccc(-c2[nH]cc[n+]2C)cc1.[I-]
InChIInChI=1S/C12H14N2.HI/c1-3-10-4-6-11(7-5-10)12-13-8-9-14(12)2;/h4-9H,3H2,1-2H3;1H
InChIKeyYLYRIKZIZUMGNJ-UHFFFAOYSA-N
MW314.17 g/mol
LogP-0.93
Rot. Bonds2

About 2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide

2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide (PubChem CID 71246440) has the molecular formula C12H15IN2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide.

Molecular Properties

Compound Name2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide
PubChem CID71246440
Molecular FormulaC12H15IN2
Molecular Weight314.17 g/mol
Exact Mass314.03
IUPAC Name2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide
SMILESCCc1ccc(-c2[nH]cc[n+]2C)cc1.[I-]
InChIInChI=1S/C12H14N2.HI/c1-3-10-4-6-11(7-5-10)12-13-8-9-14(12)2;/h4-9H,3H2,1-2H3;1H
InChIKeyYLYRIKZIZUMGNJ-UHFFFAOYSA-N
XLogP-0.93
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide?
The IUPAC name of 2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide (CID 71246440) is 2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide.
What is the SMILES notation for 2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide?
The canonical SMILES for 2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide is CCc1ccc(-c2[nH]cc[n+]2C)cc1.[I-].
What is the InChIKey of 2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide?
The InChIKey is YLYRIKZIZUMGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.HI/c1-3-10-4-6-11(7-5-10)12-13-8-9-14(12)2;/h4-9H,3H2,1-2H3;1H.
What are the key properties of 2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide?
2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide has a molecular weight of 314.17 g/mol, XLogP of -0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide is sourced from PubChem (CID 71246440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).