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CHEBI:167632 - JTE-607(2+)

ChEBI IDCHEBI:167632
ChEBI NameJTE-607(2+)
Stars
DefinitionAn organic cation obtained by protonation of the two tertiary amino groups of JTE-607 free base.
Last Modified10 March 2021
SubmitterAdnan
DownloadsMolfile
FormulaC25H33Cl2N3O5
Net Charge+2
Average Mass526.461
Monoisotopic Mass525.17863
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCC[NH+]2CC[NH+](C)CC2)c(Cl)c1O
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)/p+2/t20-/m0/s1
InChIKeyIPSSXIMJJXSJQB-FQEVSTJZSA-P
ChEBI Ontology
Outgoing Relation(s)
JTE-607(2+) (CHEBI:167632) is a ammonium ion derivative (CHEBI:35274)
JTE-607(2+) (CHEBI:167632) is a organic cation (CHEBI:25697)
JTE-607(2+) (CHEBI:167632) is conjugate acid of JTE-607 free base (CHEBI:167630)
Incoming Relation(s)
JTE-607 dihydrochloride (CHEBI:167629) has part JTE-607(2+) (CHEBI:167632)
JTE-607 free base (CHEBI:167630) is conjugate base of JTE-607(2+) (CHEBI:167632)
IUPAC Name 
ethyl N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazinediium-1-yl)ethoxy]benzoyl}-L-phenylalaninate
Synonyms  Source
1-[2-(2,6-dichloro-4-{[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-hydroxyphenoxy)ethyl]-4-methylpiperazinediiumIUPAC
JTE-607 dicationChEBI