PIPES sesquisodium Salt - ≥99% , CAS No.100037-69-2

CAS: 100037-69-2 Cat. No.: P113026 Molecular Weight: 670.66 EC Number: 600-018-4 PubChem CID: 3086462

GRADE & PURITY ≥99%

Synonyms

PIPES sesquisodium salt, >=99% (titration) | DITOLYLIODONIUMCHLORIDE | PIPES sesquisodium salt | Piperazine-1,4-bis(2-ethanesulfonic acid) sesquisodium salt | Sodium 1,4-piperazinediethanesulfonate (3:2) | AKOS025286078 | Sodium 2,2'-(piperazine-1,4-diyl)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PIPES sesquisodium salt, >=99% (titration) | DITOLYLIODONIUMCHLORIDE | PIPES sesquisodium salt | Piperazine-1, 4-bis(2-ethanesulfonic acid) sesquisodium salt | Sodium 1, 4-piperazinediethanesulfonate (3:2) | AKOS025286078 | Sodium 2, 2'-(piperazine-1, 4-diyl)

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)[O-].C1CN(CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
• IUPAC Name: trisodium;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
• InChIKey: FPDACHMSOMILQI-UHFFFAOYSA-K
• INCHI: 1S/2C8H18N2O6S2.3Na/c2*11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;;/h2*1-8H2,(H,11,12,13)(H,14,15,16);;;/q;;3*+1/p-3
• Isomeric SMILES: C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)[O-].C1CN(CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
• WGK Germany: 3
• PubChem CID: 3086462
• Molecular Weight: 670.66

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 Azacyclic compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: N-alkylpiperazine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Tertiary aliphatic amine - Tertiary amine - Organic alkali metal salt - Azacycle - Organic sodium salt - Organic salt - Organic zwitterion - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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: 670.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 9
• Exact Mass: 670.067 Da
• Monoisotopic Mass: 670.067 Da
• Topological Polar Surface Area: 272.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 798.000
• 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: 5

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