N-2-naphthylimidodicarbonimidic diamide , CAS No.5426-97-1

CAS: 5426-97-1 Cat. No.: N1066502 PubChem CID: 14623

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C2C=C(C=CC2=C1)N=C(N)N=C(N)N
• IUPAC Name: 1-(diaminomethylidene)-2-naphthalen-2-ylguanidine
• InChIKey: RDLIBCPWPNCFBW-UHFFFAOYSA-N
• INCHI: 1S/C12H13N5/c13-11(14)17-12(15)16-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H6,13,14,15,16,17)
• Isomere SMILES: C1=CC=C2C=C(C=CC2=C1)N=C(N)N=C(N)N
• Alternative CAS-Nummer: 5426-97-1
• PubChem CID: 14623
• NSC-Nummer: 14445

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Biguanides Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organopnictogen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Biguanide - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 227.270 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 227.117 Da
• Monoisotopic Mass: 227.117 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 319.000
• 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