1,1-dimethylimidazol-1-ium

C5H9N2+ — CID 10397703

IUPAC1,1-dimethylimidazol-1-ium
SMILESC[N+]1(C)C=CN=C1
InChIInChI=1S/C5H9N2/c1-7(2)4-3-6-5-7/h3-5H,1-2H3/q+1
InChIKeyJAUFPVINVSWFEL-UHFFFAOYSA-N
MW97.14 g/mol
LogP0.58
Rot. Bonds

About 1,1-dimethylimidazol-1-ium

1,1-dimethylimidazol-1-ium (PubChem CID 10397703) has the molecular formula C5H9N2+ and a molecular weight of 97.14 g/mol. Its IUPAC name is 1,1-dimethylimidazol-1-ium.

Molecular Properties

Compound Name1,1-dimethylimidazol-1-ium
PubChem CID10397703
Molecular FormulaC5H9N2+
Molecular Weight97.14 g/mol
Exact Mass97.08
IUPAC Name1,1-dimethylimidazol-1-ium
SMILESC[N+]1(C)C=CN=C1
InChIInChI=1S/C5H9N2/c1-7(2)4-3-6-5-7/h3-5H,1-2H3/q+1
InChIKeyJAUFPVINVSWFEL-UHFFFAOYSA-N
XLogP0.58
TPSA12.36 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 ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylimidazol-1-ium?
The IUPAC name of 1,1-dimethylimidazol-1-ium (CID 10397703) is 1,1-dimethylimidazol-1-ium.
What is the SMILES notation for 1,1-dimethylimidazol-1-ium?
The canonical SMILES for 1,1-dimethylimidazol-1-ium is C[N+]1(C)C=CN=C1.
What is the InChIKey of 1,1-dimethylimidazol-1-ium?
The InChIKey is JAUFPVINVSWFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2/c1-7(2)4-3-6-5-7/h3-5H,1-2H3/q+1.
What are the key properties of 1,1-dimethylimidazol-1-ium?
1,1-dimethylimidazol-1-ium has a molecular weight of 97.14 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylimidazol-1-ium is sourced from PubChem (CID 10397703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).