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

CAS: 100037-69-2 Cat. No.: P113026 Peso molecular: 670.66 Número EC: 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

Sinónimos

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)

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)[O-].C1CN(CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
• WGK Alemania: 3
• PubChem CID: 3086462
• Peso molecular: 670.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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

XLogP3