5-(4-Chlorophenyl)-4-[3-[4-[4-[[4-[[(1R)-3-(Dimethylamino)-1-(Phenylsulfanylmethyl)Propyl]Amino]-3-Nitro-Phenyl]Sulfonylamino]Phenyl]Piperazin-1-Yl]Phenyl]-1,2-Dimethyl-Pyrrol-1-Ium-4-Ide-3-Carboxylic Acid

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Properties Simple | Detailed

Formula C47H50ClN7O6S2
IUPAC Name 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(1r)-3-(dimethylamino)-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-pyrrol-1-ium-4-ide-3-carboxylic acid
Molecular Mass 908.526 g·mol−1
Heat of Formation -244.9 ± 16.7 kJ·mol−1
Dipole Moment 8.96 ± 1.08 D
Volume 1068.48 Å 3
Surface Area 753.04 Å 2
HOMO Energy -8.05 ± 0.55 eV
LUMO Energy -1.41 ± eV
Point Group Symmetry C1
InChIKey UYCZGJVAHDMHJW-DIPNUNPCSA-N
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