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Molecule
Decamethonium Bromide
CAS: 541-22-0 · C16H38Br2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 541-22-0
- Molecular Formula
- C16H38Br2N2
- Molecular Mass
- 418.30 g/mol
Identifiers
CAS Registry Number
541-22-0
SMILES
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]
InChI Key
HLXQFVXURMXRPU-UHFFFAOYSA-L
InChI
InChI=1S/C16H38N2.2BrH/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
Names and Synonyms
- Decamethonium Bromide Common Name
- 1,10-Decanediaminium, N1,N1,N1,N10,N10,N10-hexamethyl-, bromide (1:2) Synonym
- Ammonium, decamethylenebis[trimethyl-, dibromide Synonym
- 1,10-Decanediaminium, N,N,N,N′,N′,N′-hexamethyl-, dibromide Synonym
- Ammonium, decamethylenebis[trimethyl- bromide] Synonym
- C 10 (onium compound) Synonym
- Decamethonium dibromide Synonym
- Decamethylenebis[trimethylammonium bromide] Synonym
- Decamethylene-1,10-bistrimethylammonium dibromide Synonym
- Syncurine Synonym
- Decamethonium bromide Synonym
- Decacuran Synonym
- C 10 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.30 g/mol | CAS Common Chemistry |
| 418.3019999999999 g/mol | RDKit | |
| 418.302 g/mol | RDKit | |
| Canonical SMILES | [Br-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H38N2.2BrH/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=HLXQFVXURMXRPU-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 268-270 °C (decomp) | CAS Common Chemistry |
| Name | Decamethonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -2.4723999999999915 | RDKit |
| -2.4724 | RDKit | |
| Molar Refractivity | 82.73480000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 416.1401734159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 418.30 g/mol. Edit any field — others recompute live.
