5-[2-Ethoxy-5-(4-Methylpiperazin-1-Yl)Sulfonyl-Phenyl]-1-Methyl-3-Propyl-4H-Pyrazolo[4,3-D]Pyrimidine-1,6-Diium-2-Ide-7-Thione

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Properties Simple | Detailed

Formula C22H30N6O3S2
IUPAC Name 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4h-pyrazolo[4,3-d]pyrimidine-1,6-diium-2-ide-7-thione
Molecular Mass 490.642 g·mol−1
Heat of Formation -97.5 ± 16.7 kJ·mol−1
Dipole Moment 10.15 ± 1.08 D
Volume 571.29 Å 3
Surface Area 468.96 Å 2
HOMO Energy -8.15 ± 0.55 eV
LUMO Energy -1.68 ± eV
Point Group Symmetry C1
InChIKey RAKKSXXPELLXAZ-UHFFFAOYSA-O
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