Methyl thymol blue complexon - Dye content 80 % , CAS No.1945-77-3

CAS: 1945-77-3 Cat. No.: M108749 分子式: C₃₇H₄₀N₂Na₄O₁₃S 分子量: 844.74 EC番号: 217-743-3

GRADE & PURITY Dye content 80 %

Synonyms

Glycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, sodium salt (1:4) | Methylthymol blue | Tetrasodium N,N'-(3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-is

Storage

Desiccated

Shipped In

Normal

Specifications

同義語

Glycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, sodium salt (1:4) | Methylthymol blue | Tetrasodium N,N'-(3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-is

仕様と純度

Dye content 80 %

保管条件

Desiccated

入荷

Normal

名前と識別子

• パブケム・シド: 508814895
• カノニカル・スマイル: CC1=C(C=C(C(=C1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
• IUPAC Name: tetrasodium;2-[[5-[3-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate
• InChIKey: DIZZDZCUMBBRSG-UHFFFAOYSA-J
• INCHI: 1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4
• 異性体SMILES: CC1=C(C=C(C(=C1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
• WGKドイツ: 3
• 分子量: 844.74
• Reaxy-Rn: 20580854
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20580854&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Alpha amino acids Phthalides Aromatic monoterpenoids Benzofuranones Bicyclic monoterpenoids Phenylpropanes Benzoxathioles Cumenes Phenylmethylamines Benzylamines Meta cresols Toluenes Aralkylamines Organosulfonic acid esters Carboxylic acid salts Trialkylamines Amino acids Carboxylic acids Oxacyclic compounds Carbonyl compounds Organic oxides Organic sodium salts Organic zwitterions Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - P-cymene - Aromatic monoterpenoid - Benzofuranone - Bicyclic monoterpenoid - Monoterpenoid - Phthalide - Benzoxathiole - Cumene - Phenylpropane - Benzylamine - M-cresol - Phenylmethylamine - Aralkylamine - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Amino acid - Carboxylic acid salt - Organoheterocyclic compound - Organic alkali metal salt - Oxacycle - Carboxylic acid - Organic zwitterion - Carbonyl group - Hydrocarbon derivative - Organic sodium salt - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic salt - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 溶解度: Soluble in water (460 g/L) at 20°C
• 融点（°C）: 252-256°C
• 分子量: 844.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 12
• Exact Mass: 844.184 Da
• Monoisotopic Mass: 844.184 Da
• Topological Polar Surface Area: 259.000 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

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