Hexamidine diisethionate - ≥98% , CAS No.659-40-5

CAS: 659-40-5 Cat. No.: H709121 Molecular Weight: 606.70 EC Number: 211-533-5

GRADE & PURITY ≥98%

Synonyms

4,4'-(Hexane-1,6-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate) | 4,4'-[Hexane-1,6-diylbis(oxy)]dibenzimidamide Bis(2-hydroxyethane-1-sulfonate)

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

4, 4'-(Hexane-1, 6-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate) | 4, 4'-[Hexane-1, 6-diylbis(oxy)]dibenzimidamide Bis(2-hydroxyethane-1-sulfonate)

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

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: C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
• IUPAC Name: 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid
• InChIKey: NBVZMBLJRHUOJR-UHFFFAOYSA-N
• INCHI: 1S/C20H26N4O2.2C2H6O4S/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;2*3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);2*3H,1-2H2,(H,4,5,6)
• Isomeric SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
• Alternate CAS: 659-40-5
• MeSH Entry Terms: 1,6-di(para-amidinophenoxy)hexane;1,6-di-(4-amidinophenoxy)hexane;D\u00e9som\u00e9dine;hexamidine;hexamidine dihydrochloride;hexamidine diisethionate;hexamidine isethionate;Hexaseptine;Hexom\u00e9dine;Hexomedin;Hexomedin N;Hexomedine;Laryngomedin N;Ophtam
• Molecular Weight: 606.70

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Sulfonyls Organosulfonic acids Alkanesulfonic acids Carboximidamides Carboxamidines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Alkanesulfonic acid - Organosulfonic acid - Sulfonyl - Amidine - Carboxylic acid amidine - Ether - Carboximidamide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Organic oxygen compound - Primary alcohol - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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；Air sensitive; Heat sensitive
• Molecular Weight: 606.700 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 15
• Exact Mass: 606.203 Da
• Monoisotopic Mass: 606.203 Da
• Topological Polar Surface Area: 284.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 505.000
• 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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