| CAS Number | 12220-28-9 |
| Catalog Number | AG003NOG(AGN-PC-0PFXCG) |
| Chemical Name | Acid Red 289 |
| IUPAC Name | sodium;4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate |
| InChI | InChI=1S/C35H30N2O7S2.Na/c1-20-8-7-9-21(2)34(20)36-24-12-14-27-30(18-24)44-31-19-25(37-35-22(3)16-26(17-23(35)4)45(38,39)40)13-15-28(31)33(27)29-10-5-6-11-32(29)46(41,42)43;/h5-19,36H,1-4H3,(H,38,39,40)(H,41,42,43);/q;+1/p-1 |
| InChI Key | VFJTXNQNKLNYDE-UHFFFAOYSA-M |
| MDL Number | MFCD01074536 |
| Molecular Formula | C35H29N2NaO7S2 |
| Molecular Weight | 676.7337 |
| SMILES | Cc1ccc(c(c1Nc1ccc2c(c1)oc1-c(c2c2ccccc2S(=O)(=O)[O-])ccc(=[NH+]c2c(C)cccc2C)c1)C)S(=O)(=O)[O-].[Na+] |
| Synonyms | Acid Red 289,
12220-28-9,
A1906,
|
| Complexity | 1440 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 676.131388g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 676.7g/mol |
| Monoisotopic Mass | 676.131388g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 166Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number