2-[5-Benzyl-2-[1-Ethyl-4-(Tetrahydropyran-4-Ylamino)Pyrazolo[3,4-B]Pyridin-7-Ium-3A-Id-5-Yl]Oxazol-3-Ium-5-Id-4-Yl]-1-Pyrrolidin-1-Yl-Ethanone

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Properties Simple | Detailed

Formula C29H36N6O3
IUPAC Name 2-[5-benzyl-2-[1-ethyl-4-(tetrahydropyran-4-ylamino)pyrazolo[3,4-b]pyridin-7-ium-3a-id-5-yl]oxazol-3-ium-5-id-4-yl]-1-pyrrolidin-1-yl-ethanone
Molecular Mass 516.635 g·mol−1
Heat of Formation -96.5 ± 16.7 kJ·mol−1
Dipole Moment 5.62 ± 1.08 D
Volume 620.89 Å 3
Surface Area 480.34 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy 2.81 ± eV
Point Group Symmetry C1
InChIKey ZCBJINLQCSWKJN-UHFFFAOYSA-O
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