4-[(1R,3As,4R,6As)-5-(1,3-Benzodioxol-5-Ylmethyl)-4-Ethyl-2,3,3-Trimethyl-6-Oxooctahydropyrrolo[3,4-C]Pyrrol-1-Yl]Benzenecarboximidamide

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Properties Simple | Detailed

Formula C26H32N4O3
IUPAC Name 4-[(1r,3as,4r,6as)-5-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzamidine
Molecular Mass 448.557 g·mol−1
Heat of Formation -254.5 ± 16.7 kJ·mol−1
Dipole Moment 5.13 ± 1.08 D
Volume 550.98 Å 3
Surface Area 399.63 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy -0.01 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3as,4r,8as,8br)-4-{5-(phenyl[1,3]dioxol-5-ylmethyl)-4-ethyl-2,3,3-trimethyl-6-oxo-octahydro-pyrrolo[3,4-c]pyrrol-1-yl}-benzamidine
  • 4-[(3r,3as,6r,6as)-5-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1,1,2-trimethyl-4-oxo-3,3a,6,6a-tetrahydropyrrolo[4,3-c]pyrrol-3-yl]benzamidine
  • 4-[(3r,3as,6r,6as)-5-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1,1,2-trimethyl-4-oxo-3,3a,6,6a-tetrahydropyrrolo[4,3-c]pyrrol-3-yl]benzenecarboximidamide
  • 4-[(3r,3as,6r,6as)-5-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-4-keto-1,1,2-trimethyl-3,3a,6,6a-tetrahydropyrrolo[4,3-c]pyrrol-3-yl]benzamidine
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InChIKey HQVPEQYGMUJQHM-MSYGRNIXSA-N
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