4-[(5-Chloro-1,3,3-Trimethyl-3H-Indolium-2-Yl)Methylene]-2-[(5-{[(2,5-Dioxo-1-Pyrrolidinyl)Oxy]Carbonyl}-1-Ethyl-3,3-Dimethyl-1,3-Dihydro-2H-Indol-2-Ylidene)Methyl]-3-Oxo-1-Cyclobuten-1-Olate

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Properties Simple | Detailed

Formula C34H32ClN3O6
IUPAC Name 2-[[2-(chloromethyl)-1,3-dimethyl-4-vinyl-3h-pyrrol-1-ium-5-yl]methylene]-4-[2-[ethynyl-(2-isopropenyl-4-oxo-cyclohexa-2,5-dien-1-yl)amino]ethylidene]cyclobutane-1,3-dione; hydroperoxy(oxido)ammonium
Molecular Mass 614.087 g·mol−1
Heat of Formation -342.7 ± 16.7 kJ·mol−1
Dipole Moment 12.58 ± 1.08 D
Volume 711.04 Å 3
Surface Area 581.99 Å 2
HOMO Energy -7.04 ± 0.55 eV
LUMO Energy -2.54 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(5-chloro-1,3,3-trimethyl-2-indol-1-iumyl)methylene]-2-[[5-[(2,5-dioxo-1-pyrrolidinyl)oxy-oxomethyl]-1-ethyl-3,3-dimethyl-2-indolinylidene]methyl]-3-oxo-1-cyclobutenolate
  • 4-[(5-chloro-1,3,3-trimethyl-indol-1-ium-2-yl)methylene]-2-[(1-ethyl-3,3-dimethyl-5-succinimidooxycarbonyl-indolin-2-ylidene)methyl]-3-keto-cyclobuten-1-olate
  • 4-[(5-chloro-1,3,3-trimethyl-indol-1-ium-2-yl)methylene]-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-1-ethyl-3,3-dimethyl-indolin-2-ylidene]methyl]-3-oxo-cyclobuten-1-olate
  • 4-[(5-chloro-1,3,3-trimethyl-indol-1-ium-2-yl)methylidene]-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-1-ethyl-3,3-dimethyl-indol-2-ylidene]methyl]-3-oxo-cyclobuten-1-olate
  • 4-[(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
InChIKey RRLJXAKQFSXTLC-UHFFFAOYSA-N
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