Hexamethonium

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

What is the Hexamethonium?

The molecule Hexamethonium presents a molecular formula of C12H30N2++ and its IUPAC name is trimethyl-[6-(trimethylazaniumyl)hexyl]azanium.

Hexamethonium is a molecule with the chemical formula C6H12N2. It is a white, crystalline solid that is soluble in water and has a melting point of 48 °C. Hexamethonium is a quaternary ammonium salt that is used as a surfactant and emulsifier. It is also used as an antiseptic and disinfectant..

3D structure

Cartesian coordinates

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

2D drawing

 

Hexamethonium VZJFGSRCJCXDSG-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Hexamethonium

 

Molecule descriptors

 
IUPAC nametrimethyl-[6-(trimethylazaniumyl)hexyl]azanium
InChI codeInChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
InChI KeyVZJFGSRCJCXDSG-UHFFFAOYSA-N
SMILESC[N+](C)(C)CCCCCC[N+](C)(C)C

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.

  • (1,6-trimethyl ammonium)hexane; dibromide
  • .ALPHA.,.OMEGA.-BIS(TRIMETHYLAMMONIUM)HEXANE
  • 1,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-
  • 3C9PSP36Z2
  • 60-26-4
  • AB00053821
  • AB00053821_08
  • AB00053821_09
  • Ammonium, hexamethylenebis(trimethyl-
  • BDBM50038416
  • BPBio1_000149
  • BRN 1760389
  • BSPBio_000135
  • BSPBio_002567
  • Benzohexamethonium
  • Bistrium
  • C07510
  • CCG-204702
  • DB08960
  • DSSTox_CID_25053
  • DSSTox_GSID_45053
  • DSSTox_RID_80651
  • DivK1c_000663
  • Esametonio
  • GTPL3963
  • Hexamethonium
  • Hexamethonium cation
  • Hexamethonium ion
  • Hexamethoniumdibromide
  • Hexamethonum
  • Hexane-1,6-bis(trimethylammonium)
  • Hexonium
  • IDI1_000663
  • KBio1_000663
  • KBio2_002139
  • KBio2_004707
  • KBio2_007275
  • KBio3_001787
  • KBioGR_001462
  • KBioSS_002139
  • Lopac-H-0879
  • Lopac-H-2138
  • Lopac0_000613
  • Lopac0_000622
  • N(SUP 1),N(SUP 1),N(SUP 1),N(SUP 6),N(SUP 6),N(SUP 6)-HEXAMETHYL-1,6-HEXANEDIAMINIUM
  • N,N,N,N'''',N'''',N''''-Hexamethyl-1,6-hexanediaminium dibromide
  • N,N,N,N'''',N'''',N''''-Hexamethylhexane-1,6-diammoniumdibromide
  • N,N,N,N',N',N'-hexamethylhexane-1,6-diaminium
  • NCGC00015496-01
  • NCGC00015496-02
  • NCGC00015496-03
  • NCGC00015496-04
  • NCGC00015496-05
  • NCGC00015496-06
  • NCGC00015496-07
  • NCGC00015496-08
  • NCGC00015496-18
  • NCGC00015496-19
  • NCGC00162203-01
  • NCGC00162203-02
  • NCGC00163239-01
  • NINDS_000663
  • Prestwick0_000038
  • Prestwick1_000038
  • Prestwick2_000038
  • Prestwick3_000038
  • Q410557
  • SBI-0050595.P004
  • hexamethone
  • hexamethonium
  • hexamethylenebis(trimethylammonium)
  • hexathonide
  • trimethyl-[6-(trimethylammonio)hexyl]ammonium
  • trimethyl[6-(trimethylazaniumyl)hexyl]azanium

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1530808
  • CAS-60-26-4
  • UNII-3C9PSP36Z2
  • AKOS032954387
  • DTXSID9045053
  • CHEMBL100622
  • CHEMBL332524
  • CHEBI:5700
  • Tox21_112036
  • Tox21_112036_1
  • SPBio_001424
  • SPBio_002056
  • SCHEMBL34900
  • Spectrum_001659
  • Spectrum2_001552
  • Spectrum3_000964
  • Spectrum4_001081
  • Spectrum5_001213

Physico-Chemical properties

IUPAC nametrimethyl-[6-(trimethylazaniumyl)hexyl]azanium
Molecular formulaC12H30N2++
Molecular weight202.38
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity64.55
LogP2.0
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.