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Molecule
Tpen
CAS: 16858-02-9 · C26H28N6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16858-02-9
- Molecular Formula
- C26H28N6
- Molecular Mass
- 424.55 g/mol
Identifiers
CAS Registry Number
16858-02-9
SMILES
c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
InChI Key
CVRXLMUYFMERMJ-UHFFFAOYSA-N
InChI
InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2
Names and Synonyms
- Tpen Common Name
- 1,2-Ethanediamine, N,N,N′,N′-tetrakis(2-pyridinylmethyl)- Synonym
- Pyridine, 2,2′,2′′,2′′′-[ethylenebis(nitrilodimethylene)]tetra- Synonym
- N,N,N′,N′-Tetrakis(2-pyridinylmethyl)-1,2-ethanediamine Synonym
- N,N,N′,N′-Tetrakis(2-pyridylmethyl)-1,2-ethanediamine Synonym
- TPEN Synonym
- N,N,N′,N′-Tetrakis(2-pyridylmethyl)ethylenediamine Synonym
- N,N,N′,N′-Tetrakis(pyridin-2-yl-methyl)ethylenediamine Synonym
- TPEDA Synonym
- N,N,N′,N′-Tetra[(2-pyridyl)methyl] ethylenediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.55 g/mol | CAS Common Chemistry |
| 424.55200000000013 g/mol | RDKit | |
| 424.552 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/TPEN | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1CN(CC2=NC=CC=C2)CCN(CC3=NC=CC=C3)CC4=NC=CC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CVRXLMUYFMERMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110.50-111.00 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | N,N,N′,N′-Tetrakis(2-pyridylmethyl)ethylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 58.040000000000006 Ų | RDKit |
| 58.04 Ų | RDKit | |
| 55.46 Ų | chempirical lib | |
| LogP | 3.971200000000003 | RDKit |
| 3.9712 | RDKit | |
| Molar Refractivity | 125.17600000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 424.2375448960001 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
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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.
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MW = 424.55 g/mol. Edit any field — others recompute live.
