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Chemistry

Mol. Mass

545.7

ALogP

4.45

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3cc(ccc3S(=O)(=O)O)S(=O)(=O)O
  • InChIKey: YFKDCGWIINMRQY-UHFFFAOYSA-O
    InChI=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)/p+1
  • Chirality: Achiral Molecule
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL1615783   ChEMBL

CHEMBL1200859   ChEMBL
isosulfan blue

NS6Q291771   NCATS
isosulfan blue inner salt *

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