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

CAS: 546-63-4 Cat. No.: T303955 분자식: C₁₅H₄₂N₃O₃·C₆H₅O₇ 분자량: 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

동의어

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

사양 및 순도

65 % water

보관 조건

Room temperature

배송

Normal

이름과 식별자

Pubchem Sid

488181246

Pubchem Sid Url

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

정식 스마일

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

이성체 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

분자량

501.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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