imidazol-1-ium

C3H3N2+ — CID 20778763

IUPACimidazol-1-ium
SMILESC1=NC=[N+]=C1
InChIInChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H/q+1
InChIKeyPPRNOZLOPHMIQE-UHFFFAOYSA-N
MW67.07 g/mol
LogP-0.76
Rot. Bonds

About imidazol-1-ium

imidazol-1-ium (PubChem CID 20778763) has the molecular formula C3H3N2+ and a molecular weight of 67.07 g/mol. Its IUPAC name is imidazol-1-ium.

Molecular Properties

Compound Nameimidazol-1-ium
PubChem CID20778763
Molecular FormulaC3H3N2+
Molecular Weight67.07 g/mol
Exact Mass67.03
IUPAC Nameimidazol-1-ium
SMILESC1=NC=[N+]=C1
InChIInChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H/q+1
InChIKeyPPRNOZLOPHMIQE-UHFFFAOYSA-N
XLogP-0.76
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50067.07
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4H-Imidazole
CID 12744656
2-Fluoro-2H-imidazole
CID 71422238
2H-imidazole
CID 5288099
Diazoimidazole
CID 12622720
Imidazol-2-imine
CID 17829364
Imidazole-2-selenone
CID 18327897
Imidazolylidene palladium
CID 87089936
2-Iodoimidazol-2-ylium
CID 91175399
2-Bromoimidazol-2-ylium
CID 91201087
4h-Imidazole hydrochloride
CID 129789055
Imidazol-2-ylidene borane
CID 139954005
2-fluoro-4H-imidazole
CID 98454596

Frequently Asked Questions

What is the IUPAC name of imidazol-1-ium?
The IUPAC name of imidazol-1-ium (CID 20778763) is imidazol-1-ium.
What is the SMILES notation for imidazol-1-ium?
The canonical SMILES for imidazol-1-ium is C1=NC=[N+]=C1.
What is the InChIKey of imidazol-1-ium?
The InChIKey is PPRNOZLOPHMIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H/q+1.
What are the key properties of imidazol-1-ium?
imidazol-1-ium has a molecular weight of 67.07 g/mol, XLogP of -0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-ium is sourced from PubChem (CID 20778763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).