[{2-[({[(3R)-1-{8-[(4-Tert-Butyl-1,3-Thiazol-2-Yl)Carbamoyl]-4-Oxo-3-[(E)-2-(1H-Tetrazol-5-Yl)Ethenyl]-4H-Pyrido[1,2-A]Pyrimidin-2-Yl}Piperidin-3-Yl]Oxy}Carbonyl)Amino]Ethyl}(Dimethyl)Ammonio]Acetate

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Formula C31H39N11O6S
IUPAC Name 2-[2-[[(1r,3r)-1-[8-[(4-tert-butylthiazol-2-yl)carbamoyl]-3-[(e)-2-(2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl)vinyl]-4-oxo-7,9-dihydro-6h-pyrido[1,2-a]pyrimidine-6,7,8,9-tetraid-2-yl]-3-piperidyl]oxycarbonylamino]ethyl-dimethyl-ammonio]acetate
Molecular Mass 693.776 g·mol−1
Heat of Formation -345.8 ± 16.7 kJ·mol−1
Dipole Moment 9.82 ± 1.08 D
Volume 795.05 Å 3
Surface Area 671.8 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy 0.98 ± eV
Point Group Symmetry C1
InChIKey RVJNIKFVEAWLQC-HXUWFJFHSA-N
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