Isosulfan blueProduct ingredient for Isosulfan blue

Name
Isosulfan blue
Drug Entry
Isosulfan blue
Accession Number
DBSALT002720
Structure
Thumb
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
PropertyValueSource
Water Solubility0.000324 mg/mLALOGPS
logP1.14ALOGPS
logP2.05ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)5.33ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area120.65 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity169.57 m3·mol-1ChemAxon
Polarizability57.82 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon