NHS-PEG4-(m-PEG4)3-ester - ≥95% , CAS No.1333154-70-3

CAS: 1333154-70-3 Cat. No.: N931440 Formule: C₆₀H₁₁₀N₆O₂₈ Poids moléculaire: 1363.53 PubChem CID: 51341036

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC)(COCCC(=O)NCCOCCOCCOCCOC)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC(=O)ON1C(=O)CCC1=O

IUPAC Name

(2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate

InChIKey

CPFQBAXMDMJPOZ-UHFFFAOYSA-N

INCHI

1S/C60H110N6O28/c1-75-25-28-83-41-44-87-37-33-80-22-14-62-53(68)9-18-91-49-60(50-92-19-10-54(69)63-15-23-81-34-38-88-45-42-84-29-26-76-2,51-93-20-11-55(70)64-16-24-82-35-39-89-46-43-85-30-27-77-3)65-56(71)12-17-78-31-36-86-47-48-90-40-32-79-21-13-61-52(67)5-4-6-59(74)94-66-57(72)7-8-58(66)73/h4-51H2,1-3H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)(H,65,71)

Isomères SMILES

COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC)(COCCC(=O)NCCOCCOCCOCCOC)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC(=O)ON1C(=O)CCC1=O

PubChem CID

51341036

Poids moléculaire

1363.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty amides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl amines
• Alternative Parents: Pyrrolidine-2-ones Dicarboximides Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-amine - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 1363.500 g/mol
• XLogP3: -7.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 28
• Rotatable Bond Count: 73
• Exact Mass: 1362.74 Da
• Monoisotopic Mass: 1362.74 Da
• Topological Polar Surface Area: 385.000 Ų
• Heavy Atom Count: 94
• Formal Charge: 0
• Complexity: 1770.000
• 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