1-methyl-3-phenylimidazole-1,3-diium

C10H10N2+2 — CID 58596478

IUPAC1-methyl-3-phenylimidazole-1,3-diium
SMILESC[N+]1=C=[N+](c2ccccc2)C=C1
InChIInChI=1S/C10H10N2/c1-11-7-8-12(9-11)10-5-3-2-4-6-10/h2-8H,1H3/q+2
InChIKeyOVQZSCGCWFUJGB-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.63
Rot. Bonds1

About 1-methyl-3-phenylimidazole-1,3-diium

1-methyl-3-phenylimidazole-1,3-diium (PubChem CID 58596478) has the molecular formula C10H10N2+2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-methyl-3-phenylimidazole-1,3-diium.

Molecular Properties

Compound Name1-methyl-3-phenylimidazole-1,3-diium
PubChem CID58596478
Molecular FormulaC10H10N2+2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name1-methyl-3-phenylimidazole-1,3-diium
SMILESC[N+]1=C=[N+](c2ccccc2)C=C1
InChIInChI=1S/C10H10N2/c1-11-7-8-12(9-11)10-5-3-2-4-6-10/h2-8H,1H3/q+2
InChIKeyOVQZSCGCWFUJGB-UHFFFAOYSA-N
XLogP1.63
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-methyl-3-phenylimidazole-1,3-diium?
The IUPAC name of 1-methyl-3-phenylimidazole-1,3-diium (CID 58596478) is 1-methyl-3-phenylimidazole-1,3-diium.
What is the SMILES notation for 1-methyl-3-phenylimidazole-1,3-diium?
The canonical SMILES for 1-methyl-3-phenylimidazole-1,3-diium is C[N+]1=C=[N+](c2ccccc2)C=C1.
What is the InChIKey of 1-methyl-3-phenylimidazole-1,3-diium?
The InChIKey is OVQZSCGCWFUJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2/c1-11-7-8-12(9-11)10-5-3-2-4-6-10/h2-8H,1H3/q+2.
What are the key properties of 1-methyl-3-phenylimidazole-1,3-diium?
1-methyl-3-phenylimidazole-1,3-diium has a molecular weight of 158.20 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenylimidazole-1,3-diium is sourced from PubChem (CID 58596478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).