Cs-0777

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Properties Simple | Detailed

Formula C21H30N2O2
IUPAC Name 1-[5-[(3r)-3-amino-4-hydroxy-3-methyl-butyl]-1-methyl-pyrrol-1-ium-5-ylium-2-yl]-4-(p-tolyl)butan-1-one
Molecular Mass 342.475 g·mol−1
Heat of Formation -330.5 ± 16.7 kJ·mol−1
Dipole Moment 2.27 ± 1.08 D
Volume 451.69 Å 3
Surface Area 336.8 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy 0.15 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[5-[(3r)-3-amino-4-hydroxy-3-methyl-butyl]-1-methyl-pyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
  • 1-[5-[(3r)-3-amino-4-hydroxy-3-methylbutyl]-1-methyl-2-pyrrolyl]-4-(4-methylphenyl)butan-1-one
  • 1-[5-[(3r)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
InChIKey YXEQXPNSBUIRDZ-OAQYLSRUSA-N
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