5-[5-[(3R,5S)-3,5-Dimethylpiperazin-1-Yl]Sulfonyl-2-Ethoxy-Phenyl]-1-Methyl-3-Propyl-4H-Pyrazolo[4,3-D]Pyrimidine-1,6-Diium-3A-Ylium-7-One
Properties
Property | Value |
---|---|
Formula | C23H39N6O4S+ |
IUPAC Name | (3s,3as,5r,7as)-5-[5-[(3r,5s)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxy-phenyl]-1-methyl-3-propyl-3,3a,4,5,6,7a-hexahydro-2h-pyrazolo[4,3-d]pyrimidin-4-ium-7-one |
Molecular Mass | 495.659 g·mol−1 |
Heat of Formation | -403.7 ± 16.7 kJ·mol−1 |
Dipole Moment | 11.23 ± 1.08 D |
Volume | 577.9 Å 3 |
Surface Area | 467.49 Å 2 |
HOMO Energy | -8.64 ± 0.55 eV |
LUMO Energy | 1.97 ± eV |
Point Group Symmetry | C1 |
InChIKey | FJUPDVPEBYXMHE-GINRQUKOSA-O |
QR Code | Generate QR Code |
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Elements | H S C O N |