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
Properties
Property | Value |
---|---|
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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Elements | H S C O N |