Pentolinium Tartrate - ≥98% , CAS No.52-62-0

CAS: 52-62-0 Cat. No.: P1059250 Fórmula: C₂₃H₄₂N₂O₁₂ Peso molecular: 538.6 Número CE: 200-146-7 PubChem CID: 5849

GRAU & PUREZA ≥98%

Storage

Room temperature

Especificações

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C.C(C(C(=O)[O-])O)(C(=O)O)O.C(C(C(=O)[O-])O)(C(=O)O)O

IUPAC Name

1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate

InChIKey

HSMKTIKKPMTUQH-WBPXWQEISA-L

INCHI

1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1

SMILES isoméricas

C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O

CAS alternativo

52-62-0

PubChem CID

5849

Termos de entrada MeSH

Pentolinium;Pentolinium Tartrate;Pentolonium Tartrate;Tartrate, Pentolinium;Tartrate, Pentolonium

Peso molecular

538.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sugar acids and derivatives
• Alternative Parents: Short-chain hydroxy acids and derivatives Beta hydroxy acids and derivatives Monosaccharides Fatty acids and conjugates Dicarboxylic acids and derivatives Alpha hydroxy acids and derivatives Secondary alcohols Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Beta-hydroxy acid - Short-chain hydroxy acid - Sugar acid - Alpha-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Monosaccharide - Fatty acid - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Alcohol - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic salt - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
• External Descriptors: tartrate

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

Propriedades químicas e físicas

• Peso molecular: 538.600 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 538.274 Da
• Monoisotopic Mass: 538.274 Da
• Topological Polar Surface Area: 236.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 347.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 3

XLogP3

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 52-62-0, the molecular formula is C23H42N2O12, and the molecular weight is 538.6 g/mol. InChIKey HSMKTIKKPMTUQH-WBPXWQEISA-L.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.