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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
Names and Synonyms:
Gallamine Triethiodide
Ethanaminium, 2,2′,2′′-[1,2,3-benzenetriyltris(oxy)]tris[N,N,N-triethyl-, iodide (1:3)
[v-Phenenyltris(oxyethylene)]tris[triethylammonium iodide]
Ammonium, [v-phenenyltris(oxyethylene)]tris[triethyl-, triiodide
Ethanaminium, 2,2′,2′′-[1,2,3-benzenetriyltris(oxy)]tris[N,N,N-triethyl-, triiodide
F 2559
3697 RP
RP 3697
Benzcurine iodide
Flacedil
Flaxedil
Fourneau 2559
Gallamine iodide
Gallamine triethiodide
Gallamine triiodoethylate
Gallamin triethiodide
Pyrogallol 1,2,3-(diethylaminoethyl ether) tris(ethyliodide)
Relaxan
Remyolan
Retensin
Sincurarine
Syncurarine
1,2,3-Tri(β-diethylaminoethoxy)benzene triethiodide
Tri(β-diethylaminoethoxy)-1,2,3-benzene tri-iodoethylate
Tri(diethylaminoethoxy)-1,2,3-benzene triiodoethylate
1,2,3-Tris(diethylaminoethoxy)benzene triethiodide
1,2,3-Tris(2-diethylaminoethoxy)benzene triethiodide
1,2,3-Tris(2-diethylaminoethoxy)benzene tris(ethyliodide)
1,2,3-Tris(2-triethylammonium ethoxy)benzene triiodide
Flaxedil iodide
Gallaflex
HL 8583
Miowas G
Parexyl
Pyrolaxon
Gallamone triethiodide
Identifiers:
SMILES:
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-]
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
Key Properties
Melting Point
147.5 °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 | 891.54 g/mol | CAS Common Chemistry |
| 891.5400000000004 g/mol | RDKit | |
| 891.1768867799998 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 |
| Molar Refractivity | 153.1781999999998 | RDKit |
