2-{[4-(Diethylamino)Phenyl][4-(Diethyliminio)Cyclohexa-2,5-Dien-1-Ylidene]Methyl}-5-Sulfobenzenesulfonate

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Properties Simple | Detailed

Formula C27H32N2O6S2
IUPAC Name 4-[[4-(diethylamino)phenyl]-(4-diethyliminiocyclohexa-2,5-dien-1-ylidene)methyl]-3-hydroxysulfonyl-benzenesulfonate
Molecular Mass 544.683 g·mol−1
Heat of Formation 4499.5 ± 16.7 kJ·mol−1
Dipole Moment 0.97 ± 1.08 D
Volume 558.27 Å 3
Surface Area 487.83 Å 2
HOMO Energy -10.33 ± 0.55 eV
LUMO Energy -2.00 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(4-diethylaminophenyl)-(4-diethylazaniumylidene-1-cyclohexa-2,5-dienylidene)methyl]-3-sulfo-benzenesulfonate
  • 4-[(4-diethylaminophenyl)-(4-diethylazaniumylidene-1-cyclohexa-2,5-dienylidene)methyl]-3-sulfobenzenesulfonate
  • hydrogen (4-(4-(diethylamino)-2',4'-disulphonatobenzhydrylidene)cyclohexa-2,5-dien-1-ylidene)diethylammonium
CAS Number(s)
  • 116-95-0
InChIKey IKHKJYWPWWBSFZ-UHFFFAOYSA-N
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