1,4,7,10-Tetraazacyclododecane Tetrahydrochloride - ≥98% , CAS No.10045-25-7

CAS: 10045-25-7 Cat. No.: T162089 Molecular Weight: 318.11 EC Number: 600-097-5 PubChem CID: 11652630

GRADE & PURITY ≥98%

Synonyms

1,4,7,10-Tetraazacyclododecane, hydrochloride (1:4) | Cyclen tetrahydrochloride, 98% | Tetraaza-12-crown-4 tetrahydrochloride | 1,4,7,10-Tetraazacyclododecane 4HCl | AKOS015899824 | PNNNRSAQSRJVSB-KCDKBNATSA-N | 1,4,7,10-Tetraazacyclododecane tetra, HCl |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Cyclen tetrahydrochloride is a macrocycle hydrochloride salt. It can be synthesized using perhydro-2a,4a,6a,8a-tetraazacyclopenteno[1,3-f,g]acenaphthylene as a precursor. Cyclen tetrahydrochloride has an orthorhombic crystal structure. Cations are reported to exhibit crystallographic two-fold rotation symmetry and [3333] quadrangular conformation, having protonated N atoms at corner positions. Synthesis of cyclen from the corresponding butanedione-protected linear tetramines has been reported.

Cyclen tetrahydrochloride may be used for the synthesis of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrakis(methyleneethylphosphinic acid), a new macrocyclic polyaza polyphosphinate ligand. It may also be used in the synthesis of anthraquinone-pendant cyclen.

Specifications

Synonyms

1, 4, 7, 10-Tetraazacyclododecane, hydrochloride (1:4) | Cyclen tetrahydrochloride, 98% | Tetraaza-12-crown-4 tetrahydrochloride | 1, 4, 7, 10-Tetraazacyclododecane 4HCl | AKOS015899824 | PNNNRSAQSRJVSB-KCDKBNATSA-N | 1, 4, 7, 10-Tetraazacyclododecane tetra, HCl |

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197642
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197642
• Canonical Smiles: C1CNCCNCCNCCN1.Cl.Cl.Cl.Cl
• IUPAC Name: 1,4,7,10-tetrazacyclododecane;tetrahydrochloride
• InChIKey: SBWLCGZEBQGYRP-UHFFFAOYSA-N
• INCHI: 1S/C8H20N4.4ClH/c1-2-10-5-6-12-8-7-11-4-3-9-1;;;;/h9-12H,1-8H2;4*1H
• Isomeric SMILES: C1CNCCNCCNCCN1.Cl.Cl.Cl.Cl
• WGK Germany: 3
• PubChem CID: 11652630
• Molecular Weight: 318.11
• Reaxy-Rn: 3561965

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Quaternary ammonium salts
• Alternative Parents: Dialkylamines Azacyclic compounds Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Quaternary ammonium salt - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Hydrocarbon derivative - Organic chloride salt - Organic salt - Amine - Organic cation - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as quaternary ammonium salts. These are compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl 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

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 280 °C
• Molecular Weight: 318.100 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 318.073 Da
• Monoisotopic Mass: 316.076 Da
• Topological Polar Surface Area: 48.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 65.099
• 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: 5

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