imidazole-1,3-diium

C3H2N2+2 — CID 173079013

IUPACimidazole-1,3-diium
SMILESC1=[N+]=CC=[N+]=1
InChIInChI=1S/C3H2N2/c1-2-5-3-4-1/h1-2H/q+2
InChIKeyMCQUQTRCAZUVJM-UHFFFAOYSA-N
MW66.06 g/mol
LogP-1.55
Rot. Bonds

About imidazole-1,3-diium

imidazole-1,3-diium (PubChem CID 173079013) has the molecular formula C3H2N2+2 and a molecular weight of 66.06 g/mol. Its IUPAC name is imidazole-1,3-diium.

Molecular Properties

Compound Nameimidazole-1,3-diium
PubChem CID173079013
Molecular FormulaC3H2N2+2
Molecular Weight66.06 g/mol
Exact Mass66.02
IUPAC Nameimidazole-1,3-diium
SMILESC1=[N+]=CC=[N+]=1
InChIInChI=1S/C3H2N2/c1-2-5-3-4-1/h1-2H/q+2
InChIKeyMCQUQTRCAZUVJM-UHFFFAOYSA-N
XLogP-1.55
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50066.06
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of imidazole-1,3-diium?
The IUPAC name of imidazole-1,3-diium (CID 173079013) is imidazole-1,3-diium.
What is the SMILES notation for imidazole-1,3-diium?
The canonical SMILES for imidazole-1,3-diium is C1=[N+]=CC=[N+]=1.
What is the InChIKey of imidazole-1,3-diium?
The InChIKey is MCQUQTRCAZUVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2/c1-2-5-3-4-1/h1-2H/q+2.
What are the key properties of imidazole-1,3-diium?
imidazole-1,3-diium has a molecular weight of 66.06 g/mol, XLogP of -1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for imidazole-1,3-diium is sourced from PubChem (CID 173079013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).