N,N'-Dibenzyl-4,13-diaza-18-crown 6-Ether - ≥98% , CAS No.69703-25-9

CAS: 69703-25-9 Cat. No.: N159493 Molecular Weight: 442.6 Beilstein Registry Number: 1044800 EC Number: 622-136-5

GRADE & PURITY ≥98%

Synonyms

FT-0629334 | N,N'-Dibenzyl-4,13-diaza-18-crwn 6-ether | N,N-Dibenzyl-4,13-diaza-18-crown 6-Ether , | STL357203 | N,N'-Dibenzyl-4,13-diaza-18-crown 6-Ether | N,N'-Dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane | 7,16-Dibenzyl-1,4,10,13-tetraoxa-7,16

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Application:

7,16-Dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane can be used:

As a macrocycle that facilitates the modification of the electrode used in the estimation of riboflavin or vitamin B2 in food and pharmaceutical samples.

As an ionophore in the preparation of poly(vinyl chloride) membrane-based Zn2+ sensor applicable in the estimation of Zn in water and drug samples.

To prepare a modified graphite electrode, which is used in the detection of samarium in ores and industrial effluents.

Specifications

Synonyms

FT-0629334 | N, N'-Dibenzyl-4, 13-diaza-18-crwn 6-ether | N, N-Dibenzyl-4, 13-diaza-18-crown 6-Ether , | STL357203 | N, N'-Dibenzyl-4, 13-diaza-18-crown 6-Ether | N, N'-Dibenzyl-1, 4, 10, 13-tetraoxa-7, 16-diazacyclooctadecane | 7, 16-Dibenzyl-1, 4, 10, 13-tetraoxa-7, 16

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCOCCN(CCOCCOCCN1CC2=CC=CC=C2)CC3=CC=CC=C3
• IUPAC Name: 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• InChIKey: WAHZGOBRKWVALN-UHFFFAOYSA-N
• INCHI: 1S/C26H38N2O4/c1-3-7-25(8-4-1)23-27-11-15-29-19-21-31-17-13-28(24-26-9-5-2-6-10-26)14-18-32-22-20-30-16-12-27/h1-10H,11-24H2
• Isomeric SMILES: C1COCCOCCN(CCOCCOCCN1CC2=CC=CC=C2)CC3=CC=CC=C3
• WGK Germany: 3
• Molecular Weight: 442.6
• Beilstein: 1044800
• Reaxy-Rn: 1044804
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1044804&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Associated Targets(Human)

MCF7 (126967 Activities)

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MIA PaCa-2 (5949 Activities)

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NCI-H460 (60772 Activities)

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HeLa (62764 Activities)

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Associated Targets(non-human)

Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 84 °C
• Molecular Weight: 442.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 442.283 Da
• Monoisotopic Mass: 442.283 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 382.000
• 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