Rumbrin

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Properties Simple | Detailed

Formula C20H20ClNO3
IUPAC Name 6-[(1e,3e,5e,7e)-8-(3-chloropyrrol-1-ium-2-ylium-2-yl)-1-methyl-octa-1,3,5,7-tetraenyl]-4-methoxy-3-methyl-pyran-2-one
Molecular Mass 357.831 g·mol−1
Heat of Formation -166.9 ± 16.7 kJ·mol−1
Dipole Moment 7.18 ± 1.08 D
Volume 428.8 Å 3
Surface Area 402.5 Å 2
HOMO Energy -8.51 ± 0.55 eV
LUMO Energy -1.36 ± eV
Point Group Symmetry C1
Synonyms
  • 2h-pyran-2-one, 6-(8-(3-chloro-1h-pyrrol-2-yl)-1-methyl-1,3,5,7-octatetraenyl)-4-methoxy-3-methyl-, (z,e,e,e)-
  • 6-[(1e,3e,5e,7e)-8-(3-chloro-1h-pyrrol-2-yl)-1-methyl-octa-1,3,5,7-tetraenyl]-4-methoxy-3-methyl-pyran-2-one
  • 6-[(1e,3e,5e,7e)-8-(3-chloro-1h-pyrrol-2-yl)-1-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methyl-2-pyranone
  • 6-[(2e,4e,6e,8e)-9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methyl-pyran-2-one
  • 6-[(2e,4e,6e,8e)-9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one
CAS Number(s)
  • 148528-19-2
InChIKey TUFFAFAPFQNIRB-NBWHIMRISA-N
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