4-[5-Butyl-3-(Hydroxymethyl)-1-Phenyl-1H-Pyrazol-4-Yl]-3-(3,4-Dihydro-2(1H)-Isoquinolinylcarbonyl)-N-{[2-(Trimethylsilyl)Ethyl]Sulfonyl}Benzamide

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Properties Simple | Detailed

Formula C36H44N4O5SSi
IUPAC Name 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-pyrazol-1-ium-3-ylium-4-yl]-3-(3,4-dihydro-1h-isoquinoline-2-carbonyl)-n-(2-trimethylsilylethylsulfonyl)benzamide
Molecular Mass 672.909 g·mol−1
Heat of Formation -719.6 ± 16.7 kJ·mol−1
Dipole Moment 4.42 ± 1.08 D
Volume 823.7 Å 3
Surface Area 611.87 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
InChIKey KDMMHDWLRNJPDK-UHFFFAOYSA-N
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Elements C H S O N Si