Tinopal 5BM - ≥95% , CAS No.13863-31-5

CAS: 13863-31-5 Cat. No.: T951840 Molecular Weight: 900.900 EC Number: 237-600-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(C)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC=CC=C6.[Na+].[Na+]
• IUPAC Name: disodium;5-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• InChIKey: VVYVUOFMPAXVCH-QDBORUFSSA-L
• INCHI: 1S/C38H40N12O8S2.2Na/c1-49(19-21-51)37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(23-29)59(53,54)55)13-14-26-16-18-30(24-32(26)60(56,57)58)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)50(2)20-22-52;;/h3-18,23-24,51-52H,19-22H2,1-2H3,(H,53,54,55)(H,56,57,58)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;/q;2*+1/p-2/b14-13+
• Molecular Weight: 900.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes
      • Subclass Sulfonated stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Sulfonated stilbenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonated stilbenes
• Alternative Parents: Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Styrenes Aniline and substituted anilines Dialkylarylamines N-aliphatic s-triazines 1,3,5-triazines Heteroaromatic compounds Organosulfonic acids Sulfonyls Azacyclic compounds Secondary amines Alkanolamines Organic sodium salts Organic oxides Hydrocarbon derivatives Organopnictogen compounds Primary alcohols Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfonated stilbene - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Styrene - Dialkylarylamine - Aniline or substituted anilines - Amino-1,3,5-triazine - Aminotriazine - N-aliphatic s-triazine - Monocyclic benzene moiety - Triazine - Benzenoid - 1,3,5-triazine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Organic alkali metal salt - Organoheterocyclic compound - Secondary amine - Azacycle - Alkanolamine - Organic salt - Organic oxide - Organic nitrogen compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organopnictogen compound - Amine - Organic zwitterion - Organic sodium salt - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
• 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: 900.900 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 16
• Exact Mass: 900.217 Da
• Monoisotopic Mass: 900.217 Da
• Topological Polar Surface Area: 304.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1410.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

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