2,2',2''-[2-(4-Isothiocyanatobenzyl)-1,4,7-Triazonane-1,4,7-Triyl]Triacetic Acid
Properties
| Property | Value |
|---|---|
| Formula | C20H26N4O6S |
| IUPAC Name | 2-[(1s,4r,5s,7r)-4,7-bis(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid |
| Molecular Mass | 450.509 g·mol−1 |
| Heat of Formation | -771.6 ± 16.7 kJ·mol−1 |
| Dipole Moment | 4.69 ± 1.08 D |
| Volume | 525.57 Å 3 |
| Surface Area | 418.01 Å 2 |
| HOMO Energy | -8.70 ± 0.55 eV |
| LUMO Energy | -1.24 ± eV |
| Point Group Symmetry | C1 |
| InChIKey | ABEIJMWLNYUWMD-KRWDZBQOSA-N |
| QR Code | Generate QR Code |
| Links | PubChem ChemSpider |
| DOI | |
| Downloads | Get JSON data Get MOL2 data Get SVG Image |
| Elements | H S C O N |