1-(2-{[(3S)-3-(Aminomethyl)-3,4-Dihydro-2(1H)-Isoquinolinyl]Carbonyl}Phenyl)-4-Chloro-5-Methyl-N,N-Diphenyl-1H-Pyrazole-3-Carboxamide

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Formula C34H30ClN5O2
IUPAC Name 1-[2-[(3s)-3-(aminomethyl)-3,4-dihydro-1h-isoquinoline-2-carbonyl]phenyl]-4-chloro-5-methyl-n,n-diphenyl-pyrazol-1-ium-2-ide-3-carboxamide
Molecular Mass 576.087 g·mol−1
Heat of Formation 226.0 ± 16.7 kJ·mol−1
Dipole Moment 8.65 ± 1.08 D
Volume 678.45 Å 3
Surface Area 468.21 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
InChIKey MLZCQGFPFQDFLC-NDEPHWFRSA-N
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