HEPPSO sodium salt - ≥97% , CAS No.89648-37-3

CAS: 89648-37-3 Cat. No.: H770545 Molecular Weight: 290.3 EC Number: 635-882-1 PubChem CID: 71306762

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(N1CCN(CC1)CCO)S(=O)(=O)[O-])O.[Na+]
• IUPAC Name: sodium;2-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate
• InChIKey: JKPPLRCAXJSWBR-UHFFFAOYSA-M
• INCHI: 1S/C9H20N2O5S.Na/c1-8(13)9(17(14,15)16)11-4-2-10(3-5-11)6-7-12;/h8-9,12-13H,2-7H2,1H3,(H,14,15,16);/q;+1/p-1
• Isomeric SMILES: CC(C(N1CCN(CC1)CCO)S(=O)(=O)[O-])O.[Na+]
• PubChem CID: 71306762
• Molecular Weight: 290.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpiperazines
• Alternative Parents: Sulfonyls Organosulfonic acids Alkanesulfonic acids Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-alkylpiperazine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - 1,2-aminoalcohol - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Alkanolamine - Azacycle - Organic alkali metal salt - Organic nitrogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group.
• 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

• Molecular Weight: 290.310 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 290.091 Da
• Monoisotopic Mass: 290.091 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 326.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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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