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Molecule
Hexaethylguanidinium Chloride
CAS: 69082-76-4 · C13H30ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69082-76-4
- Molecular Formula
- C13H30ClN3
- Molecular Mass
- 263.86 g/mol
Identifiers
CAS Registry Number
69082-76-4
SMILES
CCN(CC)C(N(CC)CC)=[N+](CC)CC.[Cl-]
InChI Key
LYWKAJZTPLXHEM-UHFFFAOYSA-M
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
Names and Synonyms
- Hexaethylguanidinium Chloride Common Name
- Ethanaminium, N-[bis(diethylamino)methylene]-N-ethyl-, chloride (1:1) Synonym
- Ethanaminium, N-[bis(diethylamino)methylene]-N-ethyl-, chloride Synonym
- Hexaethylguanidinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.86 g/mol | CAS Common Chemistry |
| 263.85699999999997 g/mol | RDKit | |
| 263.857 g/mol | RDKit | |
| 263.854 g/mol | chempirical lib | |
| 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 |
| -0.9177 | RDKit | |
| Molar Refractivity | 72.19140000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 263.21282564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 263.86 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H30ClN3.
