2,2',2'',2'''-(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetamide - ≥97% , CAS No.157599-02-5

CAS: 157599-02-5 Cat. No.: T587437 Molecular Weight: 400.48 EC Number: 681-456-3 PubChem CID: 11560395

GRADE & PURITY ≥97%

Synonyms

DOTAM | MFCD09263318 | 2,2',2'',2'''-(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetamide | AMY14105 | C16H32N8O4 | 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetamide | 1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane | DS-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DOTAM | MFCD09263318 | 2, 2', 2'', 2'''-(1, 4, 7, 10-Tetraazacyclododecane-1, 4, 7, 10-tetrayl)tetraacetamide | AMY14105 | C16H32N8O4 | 1, 4, 7, 10-Tetraazacyclododecane-1, 4, 7, 10-tetraacetamide | 1, 4, 7, 10-tetrakis(carbamoylmethyl)-1, 4, 7, 10-tetraazacyclododecane | DS-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CCN(CCN(CCN1CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N
• IUPAC Name: 2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
• InChIKey: FQIHLPGWBOBPSG-UHFFFAOYSA-N
• INCHI: 1S/C16H32N8O4/c17-13(25)9-21-1-2-22(10-14(18)26)5-6-24(12-16(20)28)8-7-23(4-3-21)11-15(19)27/h1-12H2,(H2,17,25)(H2,18,26)(H2,19,27)(H2,20,28)
• Isomeric SMILES: C1CN(CCN(CCN(CCN1CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N
• PubChem CID: 11560395
• Molecular Weight: 400.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Trialkylamines Primary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Carboxamide group - Primary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Carbonyl group - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

• Sensitivity: Hygroscopic
• Molecular Weight: 400.480 g/mol
• XLogP3: -4.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 400.255 Da
• Monoisotopic Mass: 400.255 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 447.000
• 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