| Typical physical and chemical properties | |
|---|---|
| Catalog Number | ACM4193559-2 |
| Product Name | Disodium 4,4'-bis(6-anilino-(4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate |
| CAS | 4193-55-9 |
| Structure |  |
| Synonyms | Fluorescent Brightener 28 |
| IUPAC Name | Disodium;5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate |
| Molecular Weight | 960.9 |
| Molecular Formula | C40H42N12Na2O10S2 |
| Canonical SMILES | C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+] |
| InChI | InChI=1S/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);/q;2*+1/p-2/b12-11+; |
| InChIKey | YJHDFAAFYNRKQE-YHPRVSEPSA-L |
| Melting Point | 290 °C |
| Purity | 95% |
| Complexity | 1470 |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 960.23836649 |
| Formal Charge | 0 |
| Heavy Atom Count | 66 |
| Hydrogen Bond Acceptor Count | 22 |
| Hydrogen Bond Donor Count | 8 |
| Isomeric SMILES | C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+] |
| Isotope Atom Count | 0 |
| Monoisotopic Mass | 960.23836649 |
| Physical State | Powder |
| Rotatable Bond Count | 20 |
| Topological Polar Surface Area | 344 Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| MSDS | Download MSDS |
| COA | Download COA |
| Spec Sheet | Download Spec Sheet |
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