1-{5-Carboxy-2-[4-({[2-(2-Hydroxyethoxy)Ethyl]Carbamothioyl}Amino)Phenoxy]-3-Sulfamoylphenyl}-2H-Pyrrolium

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Properties Simple | Detailed

Formula C22H25N4O7S2+
IUPAC Name 4-[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenoxy]-3-(2h-pyrrol-1-ium-1-yl)-5-sulfamoylbenzoic acid
Molecular Mass 521.586 g·mol−1
Heat of Formation 3071.5 ± 16.7 kJ·mol−1
Dipole Moment 4.52 ± 1.08 D
Volume 528.31 Å 3
Surface Area 436.0 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy -2.32 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenoxy]-3-(2h-pyrrol-1-ium-1-yl)-5-sulfamoyl-benzoic acid
  • 4-[4-[2-(2-hydroxyethoxy)ethylthiocarbamoylamino]phenoxy]-3-(2h-pyrrol-1-ium-1-yl)-5-sulfamoyl-benzoic acid
  • 4-[4-[[[2-(2-hydroxyethoxy)ethylamino]-thioxomethyl]amino]phenoxy]-3-(2h-pyrrol-1-ium-1-yl)-5-sulfamoylbenzoic acid
  • 4-polyethylene glycol-sulfonylurea-piretanide
  • pir-peg
  • poly(oxy-1,2-ethanediyl), alpha-(2-((((4-(2-(aminosulfonyl)-4-carboxy-6-(1h-pyrrol-1-yl)phenoxy)phenyl)amino)thioxomethyl)amino)ethyl)-omega-hydroxy-
CAS Number(s)
  • 120750-70-1
InChIKey NROHLPMZALSKLU-UHFFFAOYSA-O
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