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Hexamethonium Bromide
CAS: 55-97-0 | C12H30Br2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55-97-0
Molecular Formula:
C12H30Br2N2
Molecular Mass:
362.19 g/mol
Names and Synonyms:
Hexamethonium Bromide
1,6-Hexanediaminium, N1,N1,N1,N6,N6,N6-hexamethyl-, bromide (1:2)
Ammonium, hexamethylenebis[trimethyl-, dibromide
1,6-Hexanediaminium, N,N,N,N′,N′,N′-hexamethyl-, dibromide
Hexamethylenebis[trimethylammonium bromide]
C 6
Esametina
Gangliostat
Hexamethonium bromide
Hexamethonium dibromide
Hexameton
Hexonium dibromide
Simpatoblock
Vegolysen
Vegolysin
Methobromine
N,N,N,N′,N′,N′-Hexamethyl(hexamethylene)diammonium bromide
Hexamethylenebis(trimethylammonium) dibromide
1,6-Hexanebis(trimethylammonium) dibromide
Methobromin
Hexameton bromide
Bistrium bromide
Hexanium bromide
1,6-Bis(trimethylammonium)hexane dibromide
Hexane-1,6-bis(trimethylammonium bromide)
Hexamethone bromide
Identifiers:
SMILES:
C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-]
InChI:
InChI=1S/C12H30N2.2BrH/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
Key Properties
Melting Point
274-276 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.19 g/mol | CAS Common Chemistry |
| 362.19399999999996 g/mol | RDKit | |
| 360.07757316 g/mol | RDKit | |
| Canonical SMILES | [Br-].C[N+](C)(C)CCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H30N2.2BrH/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=FAPSXSAPXXJTOU-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 274-276 °C | CAS Common Chemistry |
| Name | Hexamethonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -4.032799999999993 | RDKit |
| Molar Refractivity | 64.26680000000006 | RDKit |
