Thymolphthalein complexon , CAS No.1913-93-5

CAS: 1913-93-5 Cat. No.: T121942 Formula: C₃₈H₄₄N₂O₁₂ Molecular Weight: 720.78 EC Number: 217-627-2 PubChem CID: 112918

Synonyms

starbld0009679 | T0238 | MFCD00001619 | 2-[[5-[1-[3-[[bis(carboxymethyl)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-(carboxymethyl)amino]acetic acid | SCHEMBL8647920 | DTXSID

Storage

Room temperature

Shipped In

Normal

Overview

Complexometry indicator. For determination of Ca, Sr and Ba

Specifications

Synonyms

starbld0009679 | T0238 | MFCD00001619 | 2-[[5-[1-[3-[[bis(carboxymethyl)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-(carboxymethyl)amino]acetic acid | SCHEMBL8647920 | DTXSID

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Pubchem Sid

528773709

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

IUPAC Name

2-[[5-[1-[3-[[bis(carboxymethyl)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-(carboxymethyl)amino]acetic acid

InChIKey

AGXCADFSYJNMEG-UHFFFAOYSA-N

INCHI

1S/C38H44N2O12/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)

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

PubChem CID

112918

Molecular Weight

720.78

Reaxy-Rn

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 Bicyclic monoterpenoids Benzofuranones Phthalides Alpha amino acids Aromatic monoterpenoids Phenylpropanes Cumenes Benzylamines Phenylmethylamines Meta cresols Toluenes Aralkylamines Amino acids Trialkylamines Lactones Carboxylic acid esters Oxacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Terpene lactone - Alpha-amino acid - Alpha-amino acid or derivatives - P-cymene - Aromatic monoterpenoid - Benzofuranone - Bicyclic monoterpenoid - Monoterpenoid - Phthalide - Isobenzofuranone - Isocoumaran - Cumene - Phenylpropane - Benzylamine - M-cresol - Phenylmethylamine - Aralkylamine - Toluene - Phenol - Monocyclic benzene moiety - Benzenoid - Amino acid - Amino acid or derivatives - Tertiary amine - Lactone - Carboxylic acid ester - Tertiary aliphatic amine - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Amine - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - 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

• Melt Point(°C): 255 °C
• Molecular Weight: 720.800 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 16
• Exact Mass: 720.289 Da
• Monoisotopic Mass: 720.289 Da
• Topological Polar Surface Area: 222.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1200.000
• 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: 1