| CAS Number | 29412-85-9 |
| Catalog Number | AG002YAM(AGN-PC-0R50N3) |
| Chemical Name | Glycine, N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-2,5-dimethyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, sodium salt (1:1) |
| IUPAC Name | sodium;2-[[5-[3-[[bis(carboxymethyl)amino]methyl]-2,2-dioxo-1,2λ6-benzoxathiol-3-yl]-2-hydroxy-3,6-dimethylphenyl]methyl-(carboxymethyl)amino]acetic acid;hydroxide |
| InChI | InChI=1S/C25H28N2O12S.Na.H2O/c1-14-7-18(15(2)16(24(14)36)8-26(9-20(28)29)10-21(30)31)25(13-27(11-22(32)33)12-23(34)35)17-5-3-4-6-19(17)39-40(25,37)38;;/h3-7,36H,8-13H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35);;1H2/q;+1;/p-1 |
| InChI Key | VYPGOJHOWVUMIQ-UHFFFAOYSA-M |
| MDL Number | MFCD00065250 |
| Molecular Formula | C25H27N2NaO12S |
| Molecular Weight | 602.5429 |
| SMILES | CC1=C(O)C(CN(CC(O[Na])=O)CC(O)=O)=C(C(C2(C3=CC=CC=C3OS2(=O)=O)CN(CC(O)=O)CC(O)=O)=C1)C |
| Synonyms | Methylxylenol blue,
29412-85-9,
MFCD00065250,
tetrasodium,2-[[3-[[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2,5-dimethylphenyl]-(2-sulfonatophenyl)methylidene]-2,5-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]acetate,
METHYLXYLENOLBLUE,
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| Complexity | 1050 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 620.129g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 620.558g/mol |
| Monoisotopic Mass | 620.129g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 229A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number