Dibenzyl 1,4,7,10-tetraazacyclododecane-1,7-dicarboxylate , CAS No.162148-45-0

CAS: 162148-45-0 Cat. No.: D1255754 Molecular Weight: 440.54 PubChem CID: 393883

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: C1CN(CCNCCN(CCN1)C(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
• IUPAC Name: dibenzyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
• InChIKey: XLXMYMNBHSMTEB-UHFFFAOYSA-N
• INCHI: 1S/C24H32N4O4/c29-23(31-19-21-7-3-1-4-8-21)27-15-11-25-13-17-28(18-14-26-12-16-27)24(30)32-20-22-9-5-2-6-10-22/h1-10,25-26H,11-20H2
• Isomeric SMILES: C1CN(CCNCCN(CCN1)C(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
• PubChem CID: 393883
• Molecular Weight: 440.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Carbamic acid ester - Carbonic acid derivative - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 440.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 440.242 Da
• Monoisotopic Mass: 440.242 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 490.000
• 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