Patent Blue V calciumProduct ingredient for Patent Blue
- Name
- Patent Blue V calcium
- Drug Entry
- Patent Blue
Patent blue is aniline dye and it is one of the most common dyes used.1 It is a sodium or calcium salt of diethylammonium hydroxide inner salt.2 It has the chemical designation of (4-(alpha-(p-(diethylamino)phenyl)-2,4-disulfobenzylidene)-2,5-cyclohexadiene-1-ylidene)diethylammonium hydroxide. Patent blue was developed by Guerbet and approved by Health Canada on December 31, 1979.5 The isomer isosulphan is used in the United States for the same indications than patent blue.2
- Accession Number
- DBSALT002674
- Structure
Structure for Patent Blue V calcium (DBSALT002674)
- Synonyms
- Acid Blue 3 / Acidal Carmine V / C.I. Food Blue 5 / Food Blue 5 / Patent Blue / Patent Blue V Calcium Salt
- UNII
- 8QE473DV1Z
- CAS Number
- 3536-49-0
- Weight
- Average: 1159.42
Monoisotopic: 1158.2771283 - Chemical Formula
- C54H62CaN4O14S4
- InChI Key
- RTMBGDBBDQKNNZ-UHFFFAOYSA-L
- InChI
- InChI=1S/2C27H32N2O7S2.Ca/c2*1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h2*9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;;+2/p-2
- IUPAC Name
- calcium (2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-4-oxo-5-sulfocyclohexa-2,5-dien-1-ylidene)(oxo)-lambda6-sulfanebis(olate) 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-3-[dihydroxy(oxo)-lambda6-sulfanylidene]-6-oxocyclohexa-1,4-diene-1-sulfonate
- SMILES
- [Ca++].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=O)C(=CC1=S(O)(O)=O)S([O-])(=O)=O.CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=O)C(=CC1=S([O-])([O-])=O)S([O-])(=O)=O
- External Links
- ChemSpider
- 69519
- Predicted Properties
Property Value Source Water Solubility 0.000144 mg/mL ALOGPS logP 0.95 ALOGPS logP -0.89 Chemaxon logS -6.9 ALOGPS pKa (Strongest Acidic) -1.1 Chemaxon pKa (Strongest Basic) 5.32 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 143.71 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 163.81 m3·mol-1 Chemaxon Polarizability 58.08 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon