4-Ethyl-1,1-dimethylimidazol-1-ium

C7H13N2+ — CID 149038071

IUPAC4-ethyl-1,1-dimethylimidazol-1-ium
SMILESCCC1=C[N+](C=N1)(C)C
InChIInChI=1S/C7H13N2/c1-4-7-5-9(2,3)6-8-7/h5-6H,4H2,1-3H3/q+1
InChIKeySRWFPQYXUGVHRZ-UHFFFAOYSA-N
MW125.19 g/mol
LogP0.70
Rot. Bonds1

About 4-Ethyl-1,1-dimethylimidazol-1-ium

4-Ethyl-1,1-dimethylimidazol-1-ium (PubChem CID 149038071) has the molecular formula C7H13N2+ and a molecular weight of 125.19 g/mol. Its IUPAC name is 4-ethyl-1,1-dimethylimidazol-1-ium.

Molecular Properties

Compound Name4-Ethyl-1,1-dimethylimidazol-1-ium
PubChem CID149038071
Molecular FormulaC7H13N2+
Molecular Weight125.19 g/mol
Exact Mass125.11
IUPAC Name4-ethyl-1,1-dimethylimidazol-1-ium
SMILESCCC1=C[N+](C=N1)(C)C
InChIInChI=1S/C7H13N2/c1-4-7-5-9(2,3)6-8-7/h5-6H,4H2,1-3H3/q+1
InChIKeySRWFPQYXUGVHRZ-UHFFFAOYSA-N
XLogP0.70
TPSA12.40 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity166

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.19
LogP ≤ 50.70
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 4-Ethyl-1,1-dimethylimidazol-1-ium?
The IUPAC name of 4-Ethyl-1,1-dimethylimidazol-1-ium (CID 149038071) is 4-ethyl-1,1-dimethylimidazol-1-ium.
What is the SMILES notation for 4-Ethyl-1,1-dimethylimidazol-1-ium?
The canonical SMILES for 4-Ethyl-1,1-dimethylimidazol-1-ium is CCC1=C[N+](C=N1)(C)C.
What is the InChIKey of 4-Ethyl-1,1-dimethylimidazol-1-ium?
The InChIKey is SRWFPQYXUGVHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2/c1-4-7-5-9(2,3)6-8-7/h5-6H,4H2,1-3H3/q+1.
What are the key properties of 4-Ethyl-1,1-dimethylimidazol-1-ium?
4-Ethyl-1,1-dimethylimidazol-1-ium has a molecular weight of 125.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Ethyl-1,1-dimethylimidazol-1-ium is sourced from PubChem (CID 149038071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).