1,3-Bis(3-triethoxysilylpropyl)urea , CAS No.4738119

CAS: 4738119 Cat. No.: B1224890 Molecular Weight: 468.7

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCO[Si](CCCNC(=O)NCCC[Si](OCC)(OCC)OCC)(OCC)OCC
• IUPAC Name: 1,3-bis(3-triethoxysilylpropyl)urea
• InChIKey: HOBIHBQJHORMMP-UHFFFAOYSA-N
• INCHI: 1S/C19H44N2O7Si2/c1-7-23-29(24-8-2,25-9-3)17-13-15-20-19(22)21-16-14-18-30(26-10-4,27-11-5)28-12-6/h7-18H2,1-6H3,(H2,20,21,22)
• Molecular Weight: 468.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Organometalloid compounds
      • Subclass Organosilicon compounds
        • Level5 Alkoxysilanes
          • Level6 Trialkoxysilanes

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Organometalloid compounds
• Subclass: Organosilicon compounds
• Intermediate Tree Nodes: Alkoxysilanes
• Direct Parent: Trialkoxysilanes
• Alternative Parents: Ureas Silyl ethers Organoheterosilanes Organic metalloid salts Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trialkoxysilane - Silyl ether - Urea - Organoheterosilane - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl 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: 468.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 20
• Exact Mass: 468.269 Da
• Monoisotopic Mass: 468.269 Da
• Topological Polar Surface Area: 96.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 364.000
• 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

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