2-[8-(6H-1,3-Benzothiazol-3-Ium-6-Id-2-Ylcarbamoyl)-3,4-Dihydro-1H-Isoquinolin-2-Yl]-5-[3-(4-Pyrazolo[3,4-D]Pyrimidine-5,7-Diium-3A-Id-1-Ylphenoxy)Propyl]Thiazol-3-Ium-5-Ide-4-Carboxylic Acid

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Formula C35H31N8O4S2
IUPAC Name 2-[8-(6h-1,3-benzothiazol-3-ium-6-id-2-ylcarbamoyl)-3,4-dihydro-1h-isoquinolin-2-yl]-5-[3-(4-pyrazolo[3,4-d]pyrimidine-5,7-diium-3a-id-1-ylphenoxy)propyl]thiazol-3-ium-5-ide-4-carboxylic acid
Molecular Mass 691.802 g·mol−1
Heat of Formation 258.8 ± 16.7 kJ·mol−1
Dipole Moment 4.77 ± 1.08 D
Volume 774.91 Å 3
Surface Area 643.64 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
InChIKey CWWLNGDXQKJJHC-UHFFFAOYSA-O
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