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
Properties
Property | Value |
---|---|
Formula | C35H29N8O4S2 |
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 | 689.786 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 |
QR Code | Generate QR Code |
Links | |
DOI | |
Downloads | Get JSON data Get MOL2 data Get SVG Image |
Elements | H C S O N |