1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide

C11H13IN2 — CID 88851206

IUPAC1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide
SMILESCc1ccc(-n2cc[n+](C)c2)cc1.[I-]
InChIInChI=1S/C11H13N2.HI/c1-10-3-5-11(6-4-10)13-8-7-12(2)9-13;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyYLWHCBFJNBJPRY-UHFFFAOYSA-M
MW300.14 g/mol
LogP-1.39
Rot. Bonds1

About 1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide

1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide (PubChem CID 88851206) has the molecular formula C11H13IN2 and a molecular weight of 300.14 g/mol. Its IUPAC name is 1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide.

Molecular Properties

Compound Name1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide
PubChem CID88851206
Molecular FormulaC11H13IN2
Molecular Weight300.14 g/mol
Exact Mass300.01
IUPAC Name1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide
SMILESCc1ccc(-n2cc[n+](C)c2)cc1.[I-]
InChIInChI=1S/C11H13N2.HI/c1-10-3-5-11(6-4-10)13-8-7-12(2)9-13;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyYLWHCBFJNBJPRY-UHFFFAOYSA-M
XLogP-1.39
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 5-1.39
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide?
The IUPAC name of 1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide (CID 88851206) is 1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide.
What is the SMILES notation for 1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide?
The canonical SMILES for 1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide is Cc1ccc(-n2cc[n+](C)c2)cc1.[I-].
What is the InChIKey of 1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide?
The InChIKey is YLWHCBFJNBJPRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N2.HI/c1-10-3-5-11(6-4-10)13-8-7-12(2)9-13;/h3-9H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide?
1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide has a molecular weight of 300.14 g/mol, XLogP of -1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide is sourced from PubChem (CID 88851206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).