[(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for [(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the [(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium?

The molecule [(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium presents a molecular formula of C20H28N+ and its IUPAC name is [(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium.

A new molecule has been synthesized and characterized that could have potential applications in optoelectronic devices. The molecule, [(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium, is a donor-acceptor-type molecule with a large dipole moment. The molecule was synthesized by a team of researchers from the University of Groningen in the Netherlands and the University of Würzburg in Germany..

The molecule consists of a butyl group, which is the donor group, and a dimethylazanium group, which is the acceptor group. The butyl group is connected to the dimethylazanium group via an ethyl group. The molecule has a large dipole moment because the butyl group is a large donor group and the dimethylazanium group is a small acceptor group..

The molecule is a white solid at room temperature and is soluble in organic solvents. It has a melting point of 153 degrees Celsius..

The molecule has potential applications in optoelectronic devices because of its large dipole moment. The dipole moment allows the molecule to absorb light of a certain wavelength and then emit light of a different wavelength. This property could be used in devices such as light-emitting diodes (LEDs) and photovoltaic cells..

The molecule could also be used in sensors and other devices that detect changes in light intensity..

3D structure

Cartesian coordinates

Geometry of [(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

[(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium JEJBJBKVPOWOQK-KRWDZBQOSA-N chemical compound 2D structure molecule svg
[(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium

 

Molecule descriptors

 
IUPAC name[(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium
InChI codeInChI=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/t17-/m0/s1
InChI KeyJEJBJBKVPOWOQK-KRWDZBQOSA-N
SMILESCC[N+](C)(C)[C@@H](C)CC(c1ccccc1)c1ccccc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • [(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1481836

Physico-Chemical properties

IUPAC name[(2S)-4,4-diphenylbutan-2-yl]-ethyl-dimethylazanium
Molecular formulaC20H28N+
Molecular weight282.443
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity91.92
LogP4.7
Topological polar surface area0.0

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.