5-(2-Ethoxy-5-Piperazin-1-Ylsulfonyl-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 C21H35N6O4S+
IUPAC Name (3s,3as,5r,7as)-5-(2-ethoxy-5-piperazin-1-ylsulfonyl-phenyl)-1-methyl-3-propyl-3,3a,4,5,6,7a-hexahydro-2h-pyrazolo[4,3-d]pyrimidin-4-ium-7-one
Molecular Mass 467.605 g·mol−1
Heat of Formation -324.3 ± 16.7 kJ·mol−1
Dipole Moment 8.87 ± 1.08 D
Volume 528.64 Å 3
Surface Area 439.71 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy 1.98 ± eV
Point Group Symmetry C1
InChIKey DTBSPCWDPSONEF-UHFFFAOYSA-O
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