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

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Properties Simple | Detailed

Formula C23H32N6O4S
IUPAC Name 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
Molecular Mass 488.603 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
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