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Molecule
Gallamine Triethiodide
CAS: 65-29-2 · C30H60I3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65-29-2
- Molecular Formula
- C30H60I3N3O3
- Molecular Mass
- 891.54 g/mol
Identifiers
CAS Registry Number
65-29-2
SMILES
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-]
InChI Key
REEUVFCVXKWOFE-UHFFFAOYSA-K
InChI
InChI=1S/C30H60N3O3.3HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;;;/h19-21H,10-18,22-27H2,1-9H3;3*1H/q+3;;;/p-3
Names and Synonyms
- Gallamine Triethiodide Synonym
- Ethanaminium, 2,2′,2′′-[1,2,3-benzenetriyltris(oxy)]tris[N,N,N-triethyl-, iodide (1:3) Synonym
- [v-Phenenyltris(oxyethylene)]tris[triethylammonium iodide] Synonym
- Ammonium, [v-phenenyltris(oxyethylene)]tris[triethyl-, triiodide Synonym
- Ethanaminium, 2,2′,2′′-[1,2,3-benzenetriyltris(oxy)]tris[N,N,N-triethyl-, triiodide Synonym
- F 2559 Synonym
- 3697 RP Synonym
- RP 3697 Synonym
- Benzcurine iodide Synonym
- Flacedil Synonym
- Flaxedil Synonym
- Fourneau 2559 Synonym
- Gallamine iodide Synonym
- Gallamine triethiodide Synonym
- Gallamine triiodoethylate Synonym
- Gallamin triethiodide Synonym
- Pyrogallol 1,2,3-(diethylaminoethyl ether) tris(ethyliodide) Synonym
- Relaxan Synonym
- Remyolan Synonym
- Retensin Synonym
- Sincurarine Synonym
- Syncurarine Synonym
- 1,2,3-Tri(β-diethylaminoethoxy)benzene triethiodide Synonym
- Tri(β-diethylaminoethoxy)-1,2,3-benzene tri-iodoethylate Synonym
- Tri(diethylaminoethoxy)-1,2,3-benzene triiodoethylate Synonym
- 1,2,3-Tris(diethylaminoethoxy)benzene triethiodide Synonym
- 1,2,3-Tris(2-diethylaminoethoxy)benzene triethiodide Synonym
- 1,2,3-Tris(2-diethylaminoethoxy)benzene tris(ethyliodide) Synonym
- 1,2,3-Tris(2-triethylammonium ethoxy)benzene triiodide Synonym
- Flaxedil iodide Synonym
- Gallaflex Synonym
- HL 8583 Synonym
- Miowas G Synonym
- Parexyl Synonym
- Pyrolaxon Synonym
- Gallamone triethiodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 891.54 g/mol | CAS Common Chemistry |
| 891.5400000000004 g/mol | RDKit | |
| Canonical SMILES | [I-].O(C1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC)CC[N+](CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C30H60N3O3.3HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;;;/h19-21H,10-18,22-27H2,1-9H3;3*1H/q+3;;;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=REEUVFCVXKWOFE-UHFFFAOYSA-K | CAS Common Chemistry |
| Melting Point | 147.5 °C | CAS Common Chemistry |
| Name | Gallamine triethiodide | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | -3.5355000000000087 | RDKit |
| -3.5355 | RDKit | |
| Molar Refractivity | 153.1781999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 891.1768867799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 891.54 g/mol. Edit any field — others recompute live.
