(Benzotriazol-1-yloxy)dipiperidinocarbenium Hexafluorophosphate - ≥98% , CAS No.206752-41-2

CAS: 206752-41-2 Cat. No.: B113339 Molecular Weight: 459.37 EC Number: 630-704-9 PubChem CID: 10863473

GRADE & PURITY ≥98%

Synonyms

O-(Benzotriazol-1-yl)-N,N,N',N'-bis(pentamethylene)uronium hexafluorophosphate | O-Benzotriazol-1-yl-N,N,N',N'-bis(pentamethylene)uronium hexafluorophosphate, 98% | SCHEMBL80731 | AKOS024370900 | D89034 | 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methox

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

O-(Benzotriazol-1-yl)-N, N, N', N'-bis(pentamethylene)uronium hexafluorophosphate | O-Benzotriazol-1-yl-N, N, N', N'-bis(pentamethylene)uronium hexafluorophosphate, 98% | SCHEMBL80731 | AKOS024370900 | D89034 | 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methox

Specifications & Purity

≥98%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196867
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196867
• Canonical Smiles: C1CCN(CC1)C(=[N+]2CCCCC2)ON3C4=CC=CC=C4N=N3.F[P-](F)(F)(F)(F)F
• IUPAC Name: 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole;hexafluorophosphate
• InChIKey: YNOBMGHLCWIWCL-UHFFFAOYSA-N
• INCHI: 1S/C17H24N5O.F6P/c1-5-11-20(12-6-1)17(21-13-7-2-8-14-21)23-22-16-10-4-3-9-15(16)18-19-22;1-7(2,3,4,5)6/h3-4,9-10H,1-2,5-8,11-14H2;/q+1;-1
• Isomeric SMILES: C1CCN(CC1)C(=[N+]2CCCCC2)ON3C4=CC=CC=C4N=N3.F[P-](F)(F)(F)(F)F
• WGK Germany: 3
• Alternate CAS: 190849-64-0
• PubChem CID: 10863473
• Molecular Weight: 459.37
• Reaxy-Rn: 11179552

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Piperidinecarboxamides Benzenoids Triazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Carboximidamides Azacyclic compounds Organooxygen compounds Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - 1-piperidinecarboxamide - Piperidinecarboxamide - Benzenoid - Piperidine - Azole - Heteroaromatic compound - 1,2,3-triazole - Triazole - Carboximidic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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

• Melt Point(°C): 206°C
• Molecular Weight: 459.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 459.162 Da
• Monoisotopic Mass: 459.162 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 466.000
• 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: 2

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