GRADE & PURITY Analytical standard

Synonyms

UNII-C376JTX506 | DTXSID7042015 | 1,1'-(iminodioctane-8,1-diyl)diguanidine | CHEBI:5569 | N,N'''-(iminodioctane-8,1-diyl)diguanidine | IMINOCTADIENE | RONFGUROBZGJKP-UHFFFAOYSA-N | SCHEMBL68055 | Caswell No. 471D | Guanidine,N,N'''-(iminodi-8,1-octanediyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

UNII-C376JTX506 | DTXSID7042015 | 1, 1'-(iminodioctane-8, 1-diyl)diguanidine | CHEBI:5569 | N, N'''-(iminodioctane-8, 1-diyl)diguanidine | IMINOCTADIENE | RONFGUROBZGJKP-UHFFFAOYSA-N | SCHEMBL68055 | Caswell No. 471D | Guanidine, N, N'''-(iminodi-8, 1-octanediyl

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Product Properties

• Ki Data: Polyamine oxidase: Ki= 7.5 nM (Maize (Zea mays))

Names and Identifiers

• Canonical Smiles: C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N
• IUPAC Name: 2-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine
• InChIKey: RONFGUROBZGJKP-UHFFFAOYSA-N
• INCHI: 1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)
• Isomeric SMILES: C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N
• WGK Germany: 3
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 355.6
• Beilstein: 1995978
• Reaxy-Rn: 1992059
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1992059&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Guanidines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Guanidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Guanidines
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboximidamides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as guanidines. These are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
• External Descriptors: aliphatic nitrogen antifungal agent - guanidines - secondary amino compound

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)

PAOX Tchem Polyamine oxidase (84 Activities)

Discover Target: PAOX

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Dhps Deoxyhypusine synthase (51 Activities)

Discover Target: Dhps

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pichia kudriavzevii (7448 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nakaseomyces glabratus (9108 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida parapsilosis (8521 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida tropicalis (8381 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20D1.55 (Predicted)
• Molecular Weight: 355.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 18
• Exact Mass: 355.342 Da
• Monoisotopic Mass: 355.342 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 302.000
• 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