Benzethonium

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Benzethonium are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Benzethonium?

The molecule Benzethonium presents a molecular formula of C27H42NO2+ and its IUPAC name is benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium.

Benzethonium is a quaternary ammonium salt with the chemical structure C18H35N2. It is a white, powdery solid that is soluble in water and insoluble in organic solvents. Benzethonium has a number of uses, including as an antiseptic, a surfactant, and a preservative. It is also used in some brands of mouthwash..

Benzethonium is an antiseptic that is used to kill bacteria and other microorganisms on the skin. It is commonly used in hospitals to clean the skin before surgery. Benzethonium is also used in some over-the-counter (OTC) products, such as first aid creams and ointments, to treat minor cuts and scrapes..

Benzethonium is a surfactant. This means that it can lower the surface tension of water, which allows it to spread out and wet surfaces more easily. This property makes benzethonium a common ingredient in soaps, shampoos, and other cleansing products..

Benzethonium is also used as a preservative in some cosmetics and personal care products. It helps to prevent the growth of bacteria and other microorganisms in these products..

While benzethonium is generally considered to be safe, it can cause some side effects, such as skin irritation. It is also important to avoid contact with the eyes, as this can cause irritation. If you experience any side effects, stop using the product and consult your doctor..

3D structure

Cartesian coordinates

Geometry of Benzethonium in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Benzethonium SIYLLGKDQZGJHK-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Benzethonium

 

Molecule descriptors

 
IUPAC namebenzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
InChI codeInChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
InChI KeySIYLLGKDQZGJHK-UHFFFAOYSA-N
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1

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.

  • 10172-60-8
  • 1VU15B70BP
  • 2-(2-(4-diisobutylphenoxy)ethoxy)ethyl)dimethylbenzylammoniumchloride
  • 498-77-1
  • A19421
  • AB00053793
  • AB00053793_12
  • AB00053793_13
  • Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-
  • BDBM50203812
  • BENZENEMETHANAMINIUM, N,N-DIMETHYL-N-(2-(2-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ETHOXY)ETHYL)-
  • BPBio1_000985
  • BSPBio_000895
  • BSPBio_001906
  • Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)
  • Benzethonium
  • Benzethonium cation
  • Benzethonium ion
  • Benzothonium
  • Benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium
  • BztCl
  • DB11125
  • DivK1c_000775
  • IDI1_000775
  • KBio1_000775
  • KBio2_000472
  • KBio2_003040
  • KBio2_005608
  • KBio3_001406
  • KBioGR_000656
  • KBioSS_000472
  • N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium
  • N-benzyl-N,N-dimethyl-2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanaminium
  • NCGC00016373-01
  • NCGC00016373-02
  • NCGC00016373-03
  • NCGC00016373-04
  • NCGC00016373-05
  • NCGC00016373-07
  • NCGC00016373-09
  • NCI60_001693
  • NINDS_000775
  • NSC20200
  • Prestwick0_000708
  • Prestwick1_000708
  • Prestwick2_000708
  • Prestwick3_000708
  • Q27166518
  • QTL1_000012
  • SBI-0051292.P003
  • STL256857
  • Sanizol
  • benzethonium
  • benzethonium hydrochloride
  • benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium
  • benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
  • cid_8478
  • dimethyl-(phenylmethyl)-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]ammonium

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1571009
  • CAS-121-54-0
  • UNII-1VU15B70BP
  • AKOS022098568
  • BRD-K72723676-003-10-3
  • DTXSID5046984
  • CHEMBL221753
  • CHEMBL1182210
  • CHEBI:94725
  • SPBio_000208
  • SPBio_002816
  • SCHEMBL122985
  • Spectrum_000072
  • Spectrum2_000134
  • Spectrum3_000313
  • Spectrum4_000248
  • Spectrum5_000858

Physico-Chemical properties

IUPAC namebenzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
Molecular formulaC27H42NO2+
Molecular weight412.628
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity127.96
LogP6.1
Topological polar surface area18.5

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.