1,2-dimethyl-4H-imidazol-1-ium

C5H9N2+ — CID 58962793

IUPAC1,2-dimethyl-4H-imidazol-1-ium
SMILESCC1=NCC=[N+]1C
InChIInChI=1S/C5H9N2/c1-5-6-3-4-7(5)2/h4H,3H2,1-2H3/q+1
InChIKeyAGDNFZIYDWNWCI-UHFFFAOYSA-N
MW97.14 g/mol
LogP0.13
Rot. Bonds

About 1,2-dimethyl-4H-imidazol-1-ium

1,2-dimethyl-4H-imidazol-1-ium (PubChem CID 58962793) has the molecular formula C5H9N2+ and a molecular weight of 97.14 g/mol. Its IUPAC name is 1,2-dimethyl-4H-imidazol-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-4H-imidazol-1-ium
PubChem CID58962793
Molecular FormulaC5H9N2+
Molecular Weight97.14 g/mol
Exact Mass97.08
IUPAC Name1,2-dimethyl-4H-imidazol-1-ium
SMILESCC1=NCC=[N+]1C
InChIInChI=1S/C5H9N2/c1-5-6-3-4-7(5)2/h4H,3H2,1-2H3/q+1
InChIKeyAGDNFZIYDWNWCI-UHFFFAOYSA-N
XLogP0.13
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.14
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2-dimethyl-4H-imidazol-1-ium?
The IUPAC name of 1,2-dimethyl-4H-imidazol-1-ium (CID 58962793) is 1,2-dimethyl-4H-imidazol-1-ium.
What is the SMILES notation for 1,2-dimethyl-4H-imidazol-1-ium?
The canonical SMILES for 1,2-dimethyl-4H-imidazol-1-ium is CC1=NCC=[N+]1C.
What is the InChIKey of 1,2-dimethyl-4H-imidazol-1-ium?
The InChIKey is AGDNFZIYDWNWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2/c1-5-6-3-4-7(5)2/h4H,3H2,1-2H3/q+1.
What are the key properties of 1,2-dimethyl-4H-imidazol-1-ium?
1,2-dimethyl-4H-imidazol-1-ium has a molecular weight of 97.14 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4H-imidazol-1-ium is sourced from PubChem (CID 58962793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).