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

CAS: 62698-55-9 Cat. No.: T137723 分子式: C₃₈H₄₀N₂Na₄O₁₂ 分子量: 808.69 Beilstein Registry Number: 1339087 EC番号: 869-883-5 PubChem CID: 112917

グレード＆純度 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

仕様

同義語

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 もっと見る

仕様と純度

indicator for complexometry

保管条件

Room temperature

入荷

Normal

名前と識別子

パブケム・シド

508815023

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=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

異性体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ドイツ

3

PubChem CID

112917

分子量

808.69

Beilstein

1339087

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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

XLogP3