[5-(2,3-Dichlorophenyl)-7-(3H-Pyridin-1-Ium-3-Id-4-Ylmethylamino)Pyrazolo[1,5-A]Pyrimidin-4-Ium-3-Id-3-Yl] Thiocyanate

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Properties Simple | Detailed

Formula C19H13Cl2N6S+
IUPAC Name [5-(2,3-dichlorophenyl)-7-(3h-pyridin-1-ium-3-id-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-4-ium-3-id-3-yl] thiocyanate
Molecular Mass 428.318 g·mol−1
Heat of Formation 680.4 ± 16.7 kJ·mol−1
Dipole Moment 9.99 ± 1.08 D
Volume 452.26 Å 3
Surface Area 402.42 Å 2
HOMO Energy -8.27 ± 0.55 eV
LUMO Energy 0.52 ± eV
Point Group Symmetry Cs
Synonyms
  • 5-(2,3-dichlorophenyl)-n-(4-pyridylmethyl)-3-thiocyanato-1h-pyrazolo[5,1-b]pyrimidin-8-ium-7-amine
  • [5-(2,3-dichlorophenyl)-3-thiocyanato-1h-pyrazolo[5,1-b]pyrimidin-8-ium-7-yl]-(4-pyridylmethyl)amine
InChIKey XORJWVYGDOWRDM-UHFFFAOYSA-O
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Elements H C Cl S N