3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfate (CHAPS) - ≥99% , CAS No.75621-03-3

CAS: 75621-03-3 Cat. No.: C573615 Fórmula: C₃₂H₅₈N₂O₇S Peso molecular: 614.88 Número CE: 616-246-2

GRAU & PUREZA ≥99%

Synonyms

1-Propanaminium, N,N-dimethyl-N-(3-sulfopropyl)-3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, hydroxide, inner salt | A865651 | QBP25342AG | 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulphonate | 3-((3-Cholamidoprop

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Especificações

Sinónimos

1-Propanaminium, N,N-dimethyl-N-(3-sulfopropyl)-3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, hydroxide, inner salt | A865651 | QBP25342AG | 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulphonate | 3-((3-Cholamidoprop

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

508808793

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808793

Sorrisos canónicos

CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

IUPAC Name

3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate

InChIKey

UMCMPZBLKLEWAF-BCTGSCMUSA-N

INCHI

1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1

SMILES isoméricas

C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

WGK Alemanha

3

Peso molecular

614.88

Reaxy-Rn

32174087

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32174087&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Trihydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Trihydroxy bile acids, alcohols and derivatives
• Alternative Parents: 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids Tetraalkylammonium salts Sulfonyls Organosulfonic acids Alkanesulfonic acids Secondary alcohols Cyclic alcohols and derivatives Propargyl-type 1,3-dipolar organic compounds Polyols Carboximidic acids Hydrocarbon derivatives Amines Organic oxides Organic salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Trihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - 7-hydroxysteroid - Cyclic alcohol - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tetraalkylammonium salt - Alkanesulfonic acid - Secondary alcohol - Carboximidic acid derivative - Carboximidic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Polyol - Organic salt - Alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic zwitterion - Amine - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
• External Descriptors: 1,1-diunsubstituted alkanesulfonate

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Slightly soluble in water
• Sensibilidade: Sensitive to humidity
• Ponto de fusão (°C): 156-158℃
• Peso molecular: 614.900 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 614.396 Da
• Monoisotopic Mass: 614.396 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1030.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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: 1