Xylenol Orange tetrasodium
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CAS Number 3618-43-7
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Catalog Number io-406952
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Molecular Weight 760.6000
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SMILES O=S1(=O)OC(C=2C1=CC=CC2)(C3=CC(CN(CC(O)=O)CC(O)=O)=C(O)C(C)=C3)C4=CC(CN(CC(O)=O)CC(O)=O)=C(O)C(C)=C4.[Na]
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No description available for this item
| 1 | Xylenol Orange tetrasodium |
| 2 | Xylenol orange, tetrasodium salt |
| 3 | tetrasodium;2-[[5-[3-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-2,2-dioxo-1,2lambda6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxylatomethyl)amino]acetate |
| 4 | Glycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, tetrasodium salt |
| 5 | Glycine, N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, tetrasodium salt |
| Molecular Formula | C31H28N2Na4O13S |
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| Canonical SMILES | O=S1(=O)OC(C=2C1=CC=CC2)(C3=CC(CN(CC(O)=O)CC(O)=O)=C(O)C(C)=C3)C4=CC(CN(CC(O)=O)CC(O)=O)=C(O)C(C)=C4.[Na] |
| Isomeric SMILES | [Na+].[Na+].[Na+].[Na+].Cc1cc(cc(CN(CC(=O)[O-])CC(=O)[O-])c1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c4 |
| Molecular Weight | 760.6000 |
| InChIKey | FXYMNKLSOQONJB-UHFFFAOYSA-J |
| InChI | InChI=1S/C31H32N2O13S.4Na/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)46-47(31,44)45)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41;;;;/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;/q;4*+1/p-4 |
| XLogP | 0.0000 |
| ExactMass | 760.0900 |
| MonoisotopicMass | 760.0900 |
| TPSA | 259.0000 |
| Complexity | 1150.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 2 |
| HBondAcceptorCount | 15 |
| RotatableBondCount | 10 |
| HeavyAtomCount | 51 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 5 |
| PatentCount | 49 |
| PatentFamilyCount | 18 |
| LiteratureCount | 0 |
