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Hexaethylguanidinium Chloride
CAS: 69082-76-4 | C13H30ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69082-76-4
Molecular Formula:
C13H30ClN3
Molecular Mass:
263.86 g/mol
Names and Synonyms:
Hexaethylguanidinium Chloride
Ethanaminium, N-[bis(diethylamino)methylene]-N-ethyl-, chloride (1:1)
Ethanaminium, N-[bis(diethylamino)methylene]-N-ethyl-, chloride
Hexaethylguanidinium chloride
Identifiers:
SMILES:
CCN(CC)C(N(CC)CC)=[N+](CC)CC.[Cl-]
InChI:
InChI=1S/C13H30N3.ClH/c1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;/h7-12H2,1-6H3;1H/q+1;/p-1
Key Properties
Melting Point
134 °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 | 263.86 g/mol | CAS Common Chemistry |
| 263.85699999999997 g/mol | RDKit | |
| 263.21282564 g/mol | RDKit | |
| Canonical SMILES | [Cl-].C(N(CC)CC)(N(CC)CC)=[N+](CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H30N3.ClH/c1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;/h7-12H2,1-6H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LYWKAJZTPLXHEM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | Hexaethylguanidinium chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.49 Ų | RDKit |
| LogP | -0.9176999999999957 | RDKit |
| Molar Refractivity | 72.19140000000006 | RDKit |
