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

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Properties Simple | Detailed

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
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