4-Methoxy-5-[3-(2-Methoxy-4-Nitro-5-Sulfophenyl)-5-(Phenylcarbamoyl)-2H-Tetrazol-3-Ium-2-Yl]-2-Nitrobenzenesulfonate

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Properties Simple | Detailed

Formula C22H17N7O13S2
IUPAC Name 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonate
Molecular Mass 651.539 g·mol−1
Heat of Formation -603.0 ± 16.7 kJ·mol−1
Dipole Moment 19.32 ± 1.08 D
Volume 632.23 Å 3
Surface Area 491.55 Å 2
HOMO Energy -9.91 ± 0.55 eV
LUMO Energy -3.10 ± eV
Point Group Symmetry C1
Synonyms
  • 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2h-tetrazolium hydroxide
  • 2h-tetrazolium, 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-, hydroxide, inner salt
  • 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-(phenylcarbamoyl)-1,2,3,4-tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonate
  • 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonate
  • 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-[oxo-(phenylamino)methyl]-2-tetrazol-3-iumyl]-2-nitrobenzenesulfonate
  • xtt tetrazolium
CAS Number(s)
  • 117038-70-7
InChIKey CFBVWCHTNQHZLT-UHFFFAOYSA-N
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