GRADE & PURITY ≥97%(HPLC)

Synonyms

7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane dihydrochloride. | 1783987-83-6 | 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecanedihydrochloride | AKOS024457853 | 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-tri

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

7, 13-bis[(4-nitrophenyl)methyl]-1, 4, 10-trioxa-7, 13-diazacyclopentadecane dihydrochloride. | 1783987-83-6 | 7, 13-bis[(4-nitrophenyl)methyl]-1, 4, 10-trioxa-7, 13-diazacyclopentadecanedihydrochloride | AKOS024457853 | 7, 13-bis[(4-nitrophenyl)methyl]-1, 4, 10-tri

Specifications & Purity

≥97%(HPLC)

Biochemical and Physiological Mechanisms

Inhibits the renal outer medullary potassium channel (Kir1.1, ROMK) (IC50= 294 nM). Also inhibits the inward retifying K+channel Kir7.1; displays no effect upon Kir2.1 or Kir4.1. Acts as an intracellular Kir1.1 channel pore blocker.

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.

Purity

≥97%(HPLC)

Names and Identifiers

• Canonical Smiles: C1COCCN(CCOCCOCCN1CC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=C(C=C3)[N+](=O)[O-].Cl.Cl
• IUPAC Name: 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane;dihydrochloride
• InChIKey: FRYYSUBAHIUBNJ-UHFFFAOYSA-N
• INCHI: 1S/C24H32N4O7.2ClH/c29-27(30)23-5-1-21(2-6-23)19-25-9-13-33-14-10-26(12-16-35-18-17-34-15-11-25)20-22-3-7-24(8-4-22)28(31)32;;/h1-8H,9-20H2;2*1H
• Isomeric SMILES: C1COCCN(CCOCCOCCN1CC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=C(C=C3)[N+](=O)[O-].Cl.Cl
• PubChem CID: 71433535
• Molecular Weight: 561.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylmethylamines Nitroaromatic compounds Benzylamines Aralkylamines Trialkylamines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Benzylamine - Nitroaromatic compound - Phenylmethylamine - Aralkylamine - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Dialkyl ether - Ether - Organic oxoazanium - Oxacycle - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Amine - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organic salt - Organonitrogen compound - Hydrochloride - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 56.15, Max Conc. mM: 100
• Molecular Weight: 561.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 560.18 Da
• Monoisotopic Mass: 560.18 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 562.000
• 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: 3

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