N-[[5-Chloro-2-(3,4-Diaza-1-Azonia-2-Azanidacyclopenta-3,5-Dien-1-Yl)Phenyl]Methyl]-2-[6-Chloro-3-[[2,2-Difluoro-2-(1-Oxidopiperidine-2,3,4,5,6-Pentaid-2-Yl)Ethyl]Amino]-2-Oxo-Pyrazin-4-Ium-6-Id-1-Yl]Acetamide

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Properties Simple | Detailed

Formula C21H24Cl2F2N9O3+
IUPAC Name n-[[5-chloro-2-(3,4-diaza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopiperidine-2,3,4,5,6-pentaid-2-yl)ethyl]amino]-2-oxo-pyrazin-4-ium-6-id-1-yl]acetamide
Molecular Mass 559.377 g·mol−1
Heat of Formation -148.0 ± 16.7 kJ·mol−1
Dipole Moment 8.67 ± 1.08 D
Volume 564.17 Å 3
Surface Area 454.78 Å 2
HOMO Energy -8.48 ± 0.55 eV
LUMO Energy 1.47 ± eV
Point Group Symmetry C1
InChIKey WQSXBFFGBSJWCV-UHFFFAOYSA-O
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