Isosulfan blueProduct ingredient for Isosulfan blue
- Name
- Isosulfan blue
- Drug Entry
- Isosulfan blue
- Accession Number
- DBSALT002720
- Structure
- Synonyms
- Iso-sulfan blue / Sulfan Blue
- External IDs
- P 1888 / P 4125 / P-4125
- UNII
- 39N9K8S2A4
- CAS Number
- 68238-36-8
- Weight
- Average: 566.66
Monoisotopic: 566.15212335 - Chemical Formula
- C27H31N2NaO6S2
- InChI Key
- NLUFDZBOHMOBOE-UHFFFAOYSA-M
- InChI
- InChI=1S/C27H32N2O6S2.Na/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);/q;+1/p-1
- IUPAC Name
- sodium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,4-disulfonate
- SMILES
- [Na+].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=CC=C1S([O-])(=O)=O)S([O-])(=O)=O
- External Links
- ChemSpider
- 45452
- ChEMBL
- CHEMBL1200859
- Predicted Properties
Property Value Source Water Solubility 0.000324 mg/mL ALOGPS logP 1.14 ALOGPS logP 2.05 Chemaxon logS -6.3 ALOGPS pKa (Strongest Acidic) -2.5 Chemaxon pKa (Strongest Basic) 5.33 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 120.65 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 169.57 m3·mol-1 Chemaxon Polarizability 57.82 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon