Guanadrel sulfate , Norepinephrine transporter substrate, CAS No.68552, Norepinephrine transporter substrate

CAS: 68552 Cat. No.: G670952 Molecular Weight: 524.6 PubChem CID: 68552

Synonyms

Guanadrel sulfate | HMS3714I16 | 1,4-DIOXASPIRO(4.5)DEC-2-YLMETHYL)GUANIDINE SULPHATE (2:1) | DTXSID8045432 | bis{amino[(1,4-dioxaspiro[4.5]dec-2-ylmethyl)amino]methaniminium} sulfate | Anarel | D00607 | 1-(1,4-dioxaspiro(4.5)dec-2-ylmethyl)guanidine sulf

Storage

Room temperature

Specifications

Synonyms

Guanadrel sulfate | HMS3714I16 | 1, 4-DIOXASPIRO(4.5)DEC-2-YLMETHYL)GUANIDINE SULPHATE (2:1) | DTXSID8045432 | bis{amino[(1, 4-dioxaspiro[4.5]dec-2-ylmethyl)amino]methaniminium} sulfate | Anarel | D00607 | 1-(1, 4-dioxaspiro(4.5)dec-2-ylmethyl)guanidine sulf

Storage

Room temperature

Action Type

SUBSTRATE

Mechanism of action

Norepinephrine transporter substrate

Names and Identifiers

• Canonical Smiles: C1CCC2(CC1)OCC(O2)CN=C(N)N.C1CCC2(CC1)OCC(O2)CN=C(N)N.OS(=O)(=O)O
• IUPAC Name: 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)guanidine;sulfuric acid
• InChIKey: RTEVGQJRTFFMLL-UHFFFAOYSA-N
• INCHI: 1S/2C10H19N3O2.H2O4S/c2*11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10;1-5(2,3)4/h2*8H,1-7H2,(H4,11,12,13);(H2,1,2,3,4)
• Isomeric SMILES: C1CCC2(CC1)OCC(O2)CN=C(N)N.C1CCC2(CC1)OCC(O2)CN=C(N)N.OS(=O)(=O)O
• PubChem CID: 68552
• Molecular Weight: 524.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Organic sulfuric acids 1,3-dioxolanes Guanidines Oxacyclic compounds Carboximidamides Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Ketal - Sulfuric acid - Organic sulfuric acid or derivatives - Meta-dioxolane - Guanidine - Oxacycle - Organoheterocyclic compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Imine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• External Descriptors: sulfate salt

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 524.600 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 524.263 Da
• Monoisotopic Mass: 524.263 Da
• Topological Polar Surface Area: 249.000 Ų
• Heavy Atom Count: 35
• 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: 3

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