Dibrompropamidine , CAS No.496-00-4

CAS: 496-00-4 Cat. No.: D667844 Summenformel: C₁₇H₁₈Br₂N₄O₂ Molekulargewicht: 470.2 PubChem CID: 11974

Synonyms

Dibrompropamidine|Dibromopropamidine|Dibrompropamidine [INN]|3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide|Dibrompropamidine (INN)|Dibromopropamidina|Dibrompropamidinum|4,4'-(Trimethylenedioxy)bis(3-bromobenzamidine)|dibrompropamidin|Dibrompropamidine [INN:BAN]|Dibrompropamidinum [INN-Latin]|Dibromopropamidina [INN-Spanish]|DIBROMOPROPAMIDINE [MI]|DIBROMPROPAMIDINE [WHO-DD]|Benzenecarboximidamide, 4,4'-[1,3-propanediylbis(oxy)]bis[3-bromo-|3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide|4-(3-{4-[amino(imino)methyl]-2-bromophenoxy}propoxy)-3-bromobenzenecarboximidamide

Storage

Room temperature

Spezifikationen

Synonyme

Dibrompropamidine | Dibromopropamidine | Dibrompropamidine [INN] | 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide | Dibrompropamidine (INN) | Dibromopropamidina | Dibrompropamidinum | 4,4'-(Trimethylenedioxy)bis(3-bromobenzamidine) | dibrompropamidin | Dibrompropamidine [INN:BAN] | Dibrompropamidinum [INN-Lati Show more

Storage

Room temperature

Produkteigenschaften

ALogP

3.2

Namen und Kennungen

Kanonisches Lächeln

C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br

IUPAC Name

3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide

InChIKey

GMJFVGRUYJHMCO-UHFFFAOYSA-N

INCHI

1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)

Isomere SMILES

C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br

PubChem CID

11974

Molekulargewicht

470.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Bromobenzenes Alkyl aryl ethers Aryl bromides Carboximidamides Carboxamidines Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Amidine - Carboximidamide - Carboxylic acid amidine - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 470.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 469.978 Da
• Monoisotopic Mass: 467.98 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 426.000
• 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