2-(endo-5-norbornene-2,3-dicarboxymido)-1,1,3,3- tetramethyluroniumhexafluorophosphate - ≥98% , CAS No.208462-94-6

CAS: 208462-94-6 Cat. No.: E293026 Molecular Weight: 423.29 EC Number: 681-531-0 PubChem CID: 51341385

GRADE & PURITY ≥98%

Synonyms

AC7739 | Methanaminium, (dimethylamino)[(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)oxy]dimethyl-, hexafluorophosphate(1-) (1:1) | [dimethylamino-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxy]methylidene]-dimethylazanium;hexaf

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC7739 | Methanaminium, (dimethylamino)[(1, 3, 3a, 4, 7, 7a-hexahydro-1, 3-dioxo-4, 7-methano-2H-isoindol-2-yl)oxy]dimethyl-, hexafluorophosphate(1-) (1:1) | [dimethylamino-[(3, 5-dioxo-4-azatricyclo[5.2.1.02, 6]dec-8-en-4-yl)oxy]methylidene]-dimethylazanium;hexaf

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201501
• Canonical Smiles: CN(C)C(=[N+](C)C)ON1C(=O)C2C3CC(C2C1=O)C=C3.F[P-](F)(F)(F)(F)F
• IUPAC Name: [dimethylamino-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxy]methylidene]-dimethylazanium;hexafluorophosphate
• InChIKey: GOTDTGXRAJEDHP-UHFFFAOYSA-N
• INCHI: 1S/C14H20N3O3.F6P/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19;1-7(2,3,4,5)6/h5-6,8-11H,7H2,1-4H3;/q+1;-1
• Isomeric SMILES: CN(C)C(=[N+](C)C)ON1C(=O)C2C3CC(C2C1=O)C=C3.F[P-](F)(F)(F)(F)F
• PubChem CID: 51341385
• Molecular Weight: 423.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Pyrrolidine-2-ones Dicarboximides Tertiary amines Lactams Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Carboximidamides Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isoindolone - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Amino acid or derivatives - Lactam - Tertiary amine - Azacycle - Carboximidic acid derivative - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic cation - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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

• Molecular Weight: 423.290 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 423.115 Da
• Monoisotopic Mass: 423.115 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 554.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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