Compound Summary
Brilliant Blue FCF
Compound Information
Brilliant Blue FCF
Compound Name: | Brilliant Blue FCF |
Compound CID: | 19700 |
Synonyms: | Brilliant Blue FCF |
Iupac Name: | disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate |
InChI: | InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2 |
InChIKey: | SGHZXLIDFTYFHQ-UHFFFAOYSA-L |
Canonical Smiles: | CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+] |
Isomeric Smiles: | CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+] |
Molecular Weight: | 792.9 |
Molecular Formula: | C37H34N2Na2O9S3 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
Brilliant Blue FCF
Molecular Weight: | 792.9 |
Molecular Formula: | C37H34N2Na2O9S3 |
Hydrogen Bond Donor Count: | 0 |
Hydrogen Bond Acceptor Count: | 10 |
Rotatable Bond Count: | 9 |
Heavy Atom Count: | 53 |
Complexity: | 1510 |
Synonyms
Brilliant Blue FCF
Experimental Data
Brilliant Blue FCF
Experimental Data Visualization
Brilliant Blue FCF
Statistics Data
Brilliant Blue FCF
Statistics Data Visualization
Brilliant Blue FCF
