Emepronium

C20H28N+ — CID 34055

IUPAC4,4-diphenylbutan-2-yl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(C)CC(C1=CC=CC=C1)C2=CC=CC=C2
InChIInChI=1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1
InChIKeyJEJBJBKVPOWOQK-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.80
Rot. Bonds6

About Emepronium

Emepronium (PubChem CID 34055) has the molecular formula C20H28N+ and a molecular weight of 282.40 g/mol. Its IUPAC name is 4,4-diphenylbutan-2-yl-ethyl-dimethylazanium.

Molecular Properties

Compound NameEmepronium
PubChem CID34055
Molecular FormulaC20H28N+
Molecular Weight282.40 g/mol
Exact Mass282.22
IUPAC Name4,4-diphenylbutan-2-yl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(C)CC(C1=CC=CC=C1)C2=CC=CC=C2
InChIInChI=1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1
InChIKeyJEJBJBKVPOWOQK-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity266

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze Emepronium with MolForge

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

Launch Full Analysis

Related Compounds

Amitriptyline
CID 2160
Selegiline Hydrochloride
CID 26758
Cyproheptadine
CID 2913
Selegiline
CID 26757
Protriptyline
CID 4976
Cyclizine
CID 6726
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
CID 1388
Cyclobenzaprine
CID 2895
Phenindamine
CID 11291
Benzphetamine
CID 5311017
Fenpropidin
CID 91694
Cyclobenzaprine Hydrochloride
CID 22576

Frequently Asked Questions

What is the IUPAC name of Emepronium?
The IUPAC name of Emepronium (CID 34055) is 4,4-diphenylbutan-2-yl-ethyl-dimethylazanium.
What is the SMILES notation for Emepronium?
The canonical SMILES for Emepronium is CC[N+](C)(C)C(C)CC(C1=CC=CC=C1)C2=CC=CC=C2.
What is the InChIKey of Emepronium?
The InChIKey is JEJBJBKVPOWOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1.
What are the key properties of Emepronium?
Emepronium has a molecular weight of 282.40 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Emepronium is sourced from PubChem (CID 34055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).