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CHEBI:167631 - JTE-607 zwitterion

ChEBI IDCHEBI:167631
ChEBI NameJTE-607 zwitterion
Stars
DefinitionA zwitterion formed from JTE-607 by transfer of a proton from the hydroxy to the methylated amino group. Major species at pH 7.3.
Last Modified10 March 2021
SubmitterAdnan
DownloadsMolfile
FormulaC25H31Cl2N3O5
Net Charge0
Average Mass524.445
Monoisotopic Mass523.16408
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CC[NH+](C)CC2)c(Cl)c1[O-]
InChIInChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)/t20-/m0/s1
InChIKeyIPSSXIMJJXSJQB-FQEVSTJZSA-N
ChEBI Ontology
Outgoing Relation(s)
JTE-607 zwitterion (CHEBI:167631) is a zwitterion (CHEBI:27369)
JTE-607 zwitterion (CHEBI:167631) is tautomer of JTE-607 free base (CHEBI:167630)
Incoming Relation(s)
JTE-607 free base (CHEBI:167630) is tautomer of JTE-607 zwitterion (CHEBI:167631)
IUPAC Name 
2,4-dichloro-6-{[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenolate