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CHEBI:749403 - isosulfan blue inner salt

Default Structure
ChEBI IDCHEBI:749403
ChEBI Nameisosulfan blue inner salt
Stars
Last Modified29 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaC27H32N2O6S2
Net Charge0
Average Mass544.695
Monoisotopic Mass544.17018
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1
InChIInChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
InChIKeyYFKDCGWIINMRQY-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
isosulfan blue inner salt (CHEBI:749403) is a diarylmethane (CHEBI:51614)
Synonym  Source
Isosulfan blue inner saltChEMBL