3-[(2Z)-2-[(2Z)-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 3-[(2z)-2-[(z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
Molecular Mass 547.687 g·mol−1
Heat of Formation -805.4 ± 16.7 kJ·mol−1
Dipole Moment 11.59 ± 1.08 D
Volume 637.7 Å 3
Surface Area 559.67 Å 2
HOMO Energy -8.30 ± 0.55 eV
LUMO Energy -1.98 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(2z)-2-[(z)-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-[(2z)-2-[(z)-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-[(2z)-2-[(z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxo-5-hexahydropyrimidinylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
  • 3-[(2z)-2-[(z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
InChIKey SKDUSRXOWAXOCO-MBABDBFKSA-N
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