4-{4-[(1E,3E)-5-(1,3-Dibutyl-2,4,6-Trioxotetrahydro-5(2H)-Pyrimidinylidene)-1,3-Pentadien-1-Yl]-3-Methyl-5-Oxo-4,5-Dihydro-1H-Pyrazol-1-Yl}Benzenesulfonic Acid
Properties
Property | Value |
---|---|
Formula | C27H32N4O7S |
IUPAC Name | [buta-1,3-diynyl(but-1-ynylazanidylcarbonyl)amino]methanolate; (e,7e)-7-[3-methyl-5-oxo-1-(4-sulfonatobenzene-2,3,5,6-tetraid-1-yl)pyrazol-4-ylidene]hept-4-en-1-yn-1-olate |
Molecular Mass | 556.631 g·mol−1 |
Heat of Formation | 3098.8 ± 16.7 kJ·mol−1 |
Dipole Moment | 6.60 ± 1.08 D |
Volume | 506.29 Å 3 |
Surface Area | 457.01 Å 2 |
HOMO Energy | -7.44 ± 0.55 eV |
LUMO Energy | -4.34 ± eV |
Point Group Symmetry | C1 |
InChIKey | ZSJQWOYTDGVNSG-LQOJKTRUSA-N |
QR Code | Generate QR Code |
Links | ChemSpider |
DOI | |
Downloads | Get JSON data Get MOL2 data Get SVG Image |
Elements | C S O N |