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

CAS: 1945-77-3 Cat. No.: M108749 Summenformel: C₃₇H₄₀N₂Na₄O₁₃S Molekulargewicht: 844.74 EG-Nummer: 217-743-3

QUALITÄT & REINHEIT 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-isopropyl-2-methylphen-3,1-ylene)methylene))bis(N-(carboxylatomethyl)aminoacetate) S,S-dioxide|n-methylthymol blue|Levadex|ACETIC ACID,(3H-2,1-BENZOXATHIOL-3-YLIDENEBIS((6-HYDROXY-5-ISOPROPYL-2-METHYL-M-PHENYLENE)METHYLENENITRILO))TETRA-,S,S-DIOXIDE, TETRASODIUM SALT|Methylthymol Blue sodium salt|Methylthymol Blue, tetrasodium salt|TETRASODIUM N,N'-(3H-2,1-BENZOXATHIOL-3-YLIDENEBIS((6- HYDROXY-5-ISOPROPYL-2-METHYLPHEN-3,1-YLENE)METHYLENE))BIS(N- (CARBOXYLATOMETHYL)AMINOACETATE) S,S-DIOXIDE|Methylthymolblau|O,O,O-Trimethyl phosphate|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)-, tetrasodium salt|Phospholine iodide|Methylthymol Blue, sodium salt|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)-, tetrasodium salt|METHYLTHYMOL BLUE TETRASODIUM SALT [MI]|sodium 2,2',2'',2'''-((((1,1-dioxido-3H-benzo[c][1,2]oxathiole-3,3-diyl)bis(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene))bis(methylene))bis(azanetriyl))tetraacetate|Folbex

Storage

Desiccated

Shipped In

Normal

Spezifikationen

Synonyme

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-isopropyl-2-methylphen-3,1-ylene)methylene))bis(N-(carboxylatomethyl)aminoacetate) S,S- Show more

Spezifikationen & Reinheit

Dye content 80 %

Storage

Desiccated

Verschickt in

Normal

Namen und Kennungen

Pubchem Sid

508814895

Kanonisches Lächeln

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

Isomere 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 Deutschland

3

Molekulargewicht

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
    • Klasse Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water (460 g/L) at 20°C
• Schmelzpunkt (°C): 252-256°C
• Molekulargewicht: 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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