3-[(2E)-2-[(2E)-4-(1,3-Dibutyl-4,6-Dioxo-2-Thioxotetrahydro-5(2H)-Pyrimidinylidene)-2-Buten-1-Ylidene]-1,3-Benzoxazol-3(2H)-Yl]-1-Propanesulfonic Acid

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Properties Simple | Detailed

Formula C26H33N3O6S2
IUPAC Name 1,3-di(butyl)-5-[(e,4e)-4-[3-(3-sulfonatopropyl)-5,6-dihydro-1,3-benzoxazole-5,6-diid-2-ylidene]but-2-enylidene]-2-thioxo-hexahydropyrimidine-4,6-dione
Molecular Mass 547.687 g·mol−1
Heat of Formation -799.8 ± 16.7 kJ·mol−1
Dipole Moment 11.24 ± 1.08 D
Volume 639.6 Å 3
Surface Area 554.07 Å 2
HOMO Energy -8.33 ± 0.55 eV
LUMO Energy -2.07 ± eV
Point Group Symmetry C1
Synonyms
  • 3(2h)-benzoxazolepropanesulfonic acid, 2-[4-(1,3-dibutyltetrahydro-4,6-dioxo-2-thioxo-5(2h)-pyrimidinylidene)-2-butenylidene]-
  • 3-[(2e)-2-[(e)-4-(1,3-dibutyl-4,6-diketo-2-thioxo-hexahydropyrimidin-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
  • 3-[(2e)-2-[(e)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
  • 3-[(2e)-2-[(e)-4-(1,3-dibutyl-4,6-dioxo-2-thioxo-5-hexahydropyrimidinylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
  • 3-[(2e)-2-[(e)-4-(1,3-dibutyl-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
  • 5-[(3-sulfopropyl-2(3h)-benzoxazolylidene)-2-butenylidene]-1,3-dibutyl-2-thio-barbituric acid
  • 62796-23-0 (sodium salt)
  • geva-ncddg
  • p-mc-540
InChIKey SKDUSRXOWAXOCO-ZREQCHBWSA-N
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