3-ethenyl-1,1-dimethylazetidin-1-ium

C7H14N+ — CID 140799437

IUPAC3-ethenyl-1,1-dimethylazetidin-1-ium
SMILESC=CC1C[N+](C)(C)C1
InChIInChI=1S/C7H14N/c1-4-7-5-8(2,3)6-7/h4,7H,1,5-6H2,2-3H3/q+1
InChIKeyOMNYCCNEQLBICG-UHFFFAOYSA-N
MW112.20 g/mol
LogP0.88
Rot. Bonds1

About 3-ethenyl-1,1-dimethylazetidin-1-ium

3-ethenyl-1,1-dimethylazetidin-1-ium (PubChem CID 140799437) has the molecular formula C7H14N+ and a molecular weight of 112.20 g/mol. Its IUPAC name is 3-ethenyl-1,1-dimethylazetidin-1-ium.

Molecular Properties

Compound Name3-ethenyl-1,1-dimethylazetidin-1-ium
PubChem CID140799437
Molecular FormulaC7H14N+
Molecular Weight112.20 g/mol
Exact Mass112.11
IUPAC Name3-ethenyl-1,1-dimethylazetidin-1-ium
SMILESC=CC1C[N+](C)(C)C1
InChIInChI=1S/C7H14N/c1-4-7-5-8(2,3)6-7/h4,7H,1,5-6H2,2-3H3/q+1
InChIKeyOMNYCCNEQLBICG-UHFFFAOYSA-N
XLogP0.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-ethenyl-1,1-dimethylazetidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1,1-dimethylazetidin-1-ium?
The IUPAC name of 3-ethenyl-1,1-dimethylazetidin-1-ium (CID 140799437) is 3-ethenyl-1,1-dimethylazetidin-1-ium.
What is the SMILES notation for 3-ethenyl-1,1-dimethylazetidin-1-ium?
The canonical SMILES for 3-ethenyl-1,1-dimethylazetidin-1-ium is C=CC1C[N+](C)(C)C1.
What is the InChIKey of 3-ethenyl-1,1-dimethylazetidin-1-ium?
The InChIKey is OMNYCCNEQLBICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N/c1-4-7-5-8(2,3)6-7/h4,7H,1,5-6H2,2-3H3/q+1.
What are the key properties of 3-ethenyl-1,1-dimethylazetidin-1-ium?
3-ethenyl-1,1-dimethylazetidin-1-ium has a molecular weight of 112.20 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1,1-dimethylazetidin-1-ium is sourced from PubChem (CID 140799437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).