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Molecule
1,2-Ethanediamine, N1,N2-Bis(2-Aminoethyl)-, Hydrochloride (1:4)
CAS: 4961-40-4 · C6H22Cl4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4961-40-4
- Molecular Formula
- C6H22Cl4N4
- Molecular Mass
- 292.08 g/mol
Identifiers
CAS Registry Number
4961-40-4
SMILES
Cl.Cl.Cl.Cl.NCCNCCNCCN
InChI Key
OKHMDSCYUWAQPT-UHFFFAOYSA-N
InChI
InChI=1S/C6H18N4.4ClH/c7-1-3-9-5-6-10-4-2-8;;;;/h9-10H,1-8H2;4*1H
Names and Synonyms
- 1,2-Ethanediamine, N1,N2-Bis(2-Aminoethyl)-, Hydrochloride (1:4) Systematic Name
- 1,2-Ethanediamine, N1,N2-bis(2-aminoethyl)-, hydrochloride (1:4) Synonym
- Triethylenetetramine, tetrahydrochloride Synonym
- 1,2-Ethanediamine, N,N′-bis(2-aminoethyl)-, tetrahydrochloride Synonym
- Cuprior Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.08 g/mol | CAS Common Chemistry |
| 292.0820000000001 g/mol | RDKit | |
| 292.082 g/mol | RDKit | |
| 292.07 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NCCNCCNCCN | CAS Common Chemistry |
| InChI | InChI=1S/C6H18N4.4ClH/c7-1-3-9-5-6-10-4-2-8;;;;/h9-10H,1-8H2;4*1H | CAS Common Chemistry |
| InChI Key | InChIKey=OKHMDSCYUWAQPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Ethanediamine, N1,N2-bis(2-aminoethyl)-, hydrochloride (1:4) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.1 Ų | RDKit |
| LogP | -0.2297999999999999 | RDKit |
| -0.2298 | RDKit | |
| Molar Refractivity | 72.84020000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 290.059857424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 292.08 g/mol. Edit any field — others recompute live.
