Magnesium ionophore II - for ion-selective electrodes , CAS No.119110-37-1

CAS: 119110-37-1 Cat. No.: M346790 Molecular Weight: 566.86

GRADE & PURITY for ion-selective electrodes

Synonyms

SCHEMBL7263809 | ETH5214 | Eth-5214 | DTXSID20922871 | Eth 5214 | N,N'-(Octane-1,8-diyl)bis{2-[heptyl(methyl)carbamoyl]propanimidic acid} | FT-0734279 | Magnesium ionophore II, Selectophore(TM), function tested | N,N''-Octamethylene-bis(N'-heptyl-N'-methy

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

A synthetic neutral ionophore for magnesium. An assay of Mg2+-activity in intracellular liquids with microelectrodes based on Magnesium Ionophore II.

Specifications

Synonyms

SCHEMBL7263809 | ETH5214 | Eth-5214 | DTXSID20922871 | Eth 5214 | N, N'-(Octane-1, 8-diyl)bis{2-[heptyl(methyl)carbamoyl]propanimidic acid} | FT-0734279 | Magnesium ionophore II, Selectophore(TM), function tested | N, N''-Octamethylene-bis(N'-heptyl-N'-methy

Specifications & Purity

for ion-selective electrodes

Storage

Room temperature, Argon charged

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 488188573
• Canonical Smiles: CCCCCCCN(C)C(=O)C(C)C(=O)NCCCCCCCCNC(=O)C(C)C(=O)N(C)CCCCCCC
• IUPAC Name: N-heptyl-N'-[8-[[3-[heptyl(methyl)amino]-2-methyl-3-oxopropanoyl]amino]octyl]-N,2-dimethylpropanediamide
• InChIKey: UTFJQHTUZRJEKD-UHFFFAOYSA-N
• INCHI: 1S/C32H62N4O4/c1-7-9-11-17-21-25-35(5)31(39)27(3)29(37)33-23-19-15-13-14-16-20-24-34-30(38)28(4)32(40)36(6)26-22-18-12-10-8-2/h27-28H,7-26H2,1-6H3,(H,33,37)(H,34,38)
• Isomeric SMILES: CCCCCCCN(C)C(=O)C(C)C(=O)NCCCCCCCCNC(=O)C(C)C(=O)N(C)CCCCCCC
• Molecular Weight: 566.86
• Reaxy-Rn: 6018631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6018631&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dicarbonyl compounds
• Alternative Parents: Tertiary carboxylic acid amides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any 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

• Melt Point(°C): 63-65 °C
• Molecular Weight: 566.900 g/mol
• XLogP3: 7.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 25
• Exact Mass: 566.477 Da
• Monoisotopic Mass: 566.477 Da
• Topological Polar Surface Area: 98.800 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 642.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1