2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium

C14H22N+ — CID 123851961

IUPAC2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium
SMILESCCc1ccc(C2CCC[N+]2(C)C)cc1
InChIInChI=1S/C14H22N/c1-4-12-7-9-13(10-8-12)14-6-5-11-15(14,2)3/h7-10,14H,4-6,11H2,1-3H3/q+1
InChIKeyVCSXJWGHYOBGEI-UHFFFAOYSA-N
MW204.34 g/mol
LogP3.16
Rot. Bonds2

About 2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium

2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium (PubChem CID 123851961) has the molecular formula C14H22N+ and a molecular weight of 204.34 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium
PubChem CID123851961
Molecular FormulaC14H22N+
Molecular Weight204.34 g/mol
Exact Mass204.17
IUPAC Name2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium
SMILESCCc1ccc(C2CCC[N+]2(C)C)cc1
InChIInChI=1S/C14H22N/c1-4-12-7-9-13(10-8-12)14-6-5-11-15(14,2)3/h7-10,14H,4-6,11H2,1-3H3/q+1
InChIKeyVCSXJWGHYOBGEI-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-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 2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium?
The IUPAC name of 2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium (CID 123851961) is 2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium.
What is the SMILES notation for 2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium?
The canonical SMILES for 2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium is CCc1ccc(C2CCC[N+]2(C)C)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium?
The InChIKey is VCSXJWGHYOBGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N/c1-4-12-7-9-13(10-8-12)14-6-5-11-15(14,2)3/h7-10,14H,4-6,11H2,1-3H3/q+1.
What are the key properties of 2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium?
2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium has a molecular weight of 204.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium is sourced from PubChem (CID 123851961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).