Thymolphthalexon - indicator for complexometry , CAS No.62698-55-9

CAS: 62698-55-9 Cat. No.: T137723 Formula: C₃₈H₄₀N₂Na₄O₁₂ Molecular Weight: 808.69 Beilstein Registry Number: 1339087 EC Number: 869-883-5 PubChem CID: 112917

GRADE & PURITY indicator for complexometry

Synonyms

Glycine, N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, sodium salt (1:4)|Glycine, N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, tetrasodium salt|Glycine, N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-, tetrasodium salt|3',3″-Bis[N,N-di(carboxymethyl)aminomethyl]thymolphthalein|Glycine, N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-, sodium salt (1:4)|Thymolphthalexon|tetrasodium;2-[[5-[1-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate|Sodium 2,2',2'',2'''-((((3-oxo-1,3-dihydroisobenzofuran-1,1-diyl)bis(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene))bis(methylene))bis(azanetriyl))tetraacetate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Glycine, N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, sodium salt (1:4) | Glycine, N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, tetrasodium salt | Glycine, N,N'-[(3-oxo Show more

Specifications & Purity

indicator for complexometry

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Pubchem Sid

508815023

Canonical Smiles

CC1=C(C=C(C(=C1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2(C3=CC=CC=C3C(=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-[1-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate

InChIKey

VAYRRAYILPWSLZ-UHFFFAOYSA-J

INCHI

1S/C38H44N2O12.4Na/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48;;;;/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;/q;4*+1/p-4

Isomeric SMILES

CC1=C(C=C(C(=C1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2(C3=CC=CC=C3C(=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 Germany

3

PubChem CID

112917

Molecular Weight

808.69

Beilstein

1339087

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Pentacarboxylic acids and derivatives Phthalides Bicyclic monoterpenoids Benzofuranones Aromatic monoterpenoids Alpha amino acids Phenylpropanes Cumenes Phenylmethylamines Meta cresols Benzylamines Toluenes Aralkylamines Trialkylamines Lactones Carboxylic acid salts Carboxylic acid esters Amino acids Oxacyclic compounds Carboxylic acids Organopnictogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene lactone - Pentacarboxylic acid or derivatives - Isobenzofuranone - Phthalide - Monoterpenoid - Bicyclic monoterpenoid - Benzofuranone - Aromatic monoterpenoid - P-cymene - Alpha-amino acid or derivatives - Alpha-amino acid - Isocoumaran - Phenylpropane - Cumene - Phenylmethylamine - M-cresol - Benzylamine - Aralkylamine - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Amino acid - Tertiary aliphatic amine - Tertiary amine - Lactone - Carboxylic acid salt - Carboxylic acid ester - Amino acid or derivatives - Oxacycle - Organic alkali metal salt - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 808.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 12
• Exact Mass: 808.217 Da
• Monoisotopic Mass: 808.217 Da
• Topological Polar Surface Area: 234.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1180.000
• 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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