CHEBI:167631 - JTE-607 zwitterion

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ChEBI Name JTE-607 zwitterion
ChEBI ID CHEBI:167631
Definition A zwitterion formed from JTE-607 by transfer of a proton from the hydroxy to the methylated amino group. Major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C25H31Cl2N3O5
Net Charge 0
Average Mass 524.440
Monoisotopic Mass 523.16408
InChI InChI=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
InChIKey IPSSXIMJJXSJQB-FQEVSTJZSA-N
SMILES CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CC[NH+](C)CC2)C(Cl)=C1[O-]
ChEBI Ontology
Outgoing 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 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
Last Modified
10 March 2021