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

CAS: 52-62-0 Cat. No.: P1059250 Molecular Weight: 538.6 EC Number: 200-146-7 PubChem CID: 5849

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: 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
• Alternate CAS: 52-62-0
• PubChem CID: 5849
• MeSH Entry Terms: Pentolinium;Pentolinium Tartrate;Pentolonium Tartrate;Tartrate, Pentolinium;Tartrate, Pentolonium
• Molecular Weight: 538.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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