Tricholine Citrate - 65 % water , CAS No.546-63-4

CAS: 546-63-4 Cat. No.: T303955 Fórmula: C₁₅H₄₂N₃O₃·C₆H₅O₇ Peso molecular: 501.61 PubChem CID: 11024

GRADE & PURITY 65 % water

Synonyms

CHOLINE CITRATE [WHO-DD] | DTXSID5060273 | HY-W127728 | TRICHOLINE CITRATE [WHO-DD] | UNII-EH8N140TJ7 | Tricholine citrate, >=65 wt. % in H2O | RPERJPYDELTDMR-UHFFFAOYSA-K | EH8N140TJ7 | Tricholine Citrate (ca.65%inWater) | Tricholine citrate | Q27277189

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

CHOLINE CITRATE [WHO-DD] | DTXSID5060273 | HY-W127728 | TRICHOLINE CITRATE [WHO-DD] | UNII-EH8N140TJ7 | Tricholine citrate, >=65 wt. % in H2O | RPERJPYDELTDMR-UHFFFAOYSA-K | EH8N140TJ7 | Tricholine Citrate (ca.65%inWater) | Tricholine citrate | Q27277189

Especificaciones y pureza

65 % water

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Pubchem Sid

488181246

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181246

Sonrisas canónicas

C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

IUPAC Name

2-hydroxyethyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylate

InChIKey

RPERJPYDELTDMR-UHFFFAOYSA-K

INCHI

1S/C6H8O7.3C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3/q;3*+1/p-3

Isómeros SMILES

C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

PubChem CID

11024

Peso molecular

501.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Cholines Tetraalkylammonium salts 1,2-aminoalcohols Primary alcohols Organopnictogen compounds Organic salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Tricarboxylic acid or derivatives - Choline - Tetraalkylammonium salt - Quaternary ammonium salt - 1,2-aminoalcohol - Alkanolamine - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 501.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 501.326 Da
• Monoisotopic Mass: 501.326 Da
• Topological Polar Surface Area: 201.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 257.000
• 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: 4

XLogP3