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Molecule
Hexamethonium Bromide
CAS: 55-97-0 · C12H30Br2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55-97-0
- Molecular Formula
- C12H30Br2N2
- Molecular Mass
- 362.19 g/mol
Identifiers
CAS Registry Number
55-97-0
SMILES
C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-]
InChI Key
FAPSXSAPXXJTOU-UHFFFAOYSA-L
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
Names and Synonyms
- Hexamethonium Bromide Common Name
- 1,6-Hexanediaminium, N1,N1,N1,N6,N6,N6-hexamethyl-, bromide (1:2) Synonym
- Ammonium, hexamethylenebis[trimethyl-, dibromide Synonym
- 1,6-Hexanediaminium, N,N,N,N′,N′,N′-hexamethyl-, dibromide Synonym
- Hexamethylenebis[trimethylammonium bromide] Synonym
- C 6 Synonym
- Esametina Synonym
- Gangliostat Synonym
- Hexamethonium bromide Synonym
- Hexamethonium dibromide Synonym
- Hexameton Synonym
- Hexonium dibromide Synonym
- Simpatoblock Synonym
- Vegolysen Synonym
- Vegolysin Synonym
- Methobromine Synonym
- N,N,N,N′,N′,N′-Hexamethyl(hexamethylene)diammonium bromide Synonym
- Hexamethylenebis(trimethylammonium) dibromide Synonym
- 1,6-Hexanebis(trimethylammonium) dibromide Synonym
- Methobromin Synonym
- Hexameton bromide Synonym
- Bistrium bromide Synonym
- Hexanium bromide Synonym
- 1,6-Bis(trimethylammonium)hexane dibromide Synonym
- Hexane-1,6-bis(trimethylammonium bromide) Synonym
- Hexamethone bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.19 g/mol | CAS Common Chemistry |
| 362.19399999999996 g/mol | RDKit | |
| 362.194 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 |
| -4.0328 | RDKit | |
| Molar Refractivity | 64.26680000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 360.07757316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 362.19 g/mol. Edit any field — others recompute live.
