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CAS 152111-91-6

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1,1'-bis(4-sulfobutyl)-11-(4-isothio-cyanatophenylthio)-3

Description:
1,1'-bis(4-sulfobutyl)-11-(4-isothiocyanatophenylthio)-3, identified by its CAS number 152111-91-6, is a chemical compound characterized by its complex structure that includes both sulfonate and isothiocyanate functional groups. The presence of the sulfonate groups suggests that this compound is likely to be water-soluble, which can enhance its utility in various applications, particularly in biological and chemical processes. The isothiocyanate group is known for its reactivity, particularly in nucleophilic substitution reactions, making this compound potentially useful in synthetic organic chemistry and as a building block for more complex molecules. Additionally, the presence of thioether linkages in its structure may impart unique properties, such as increased stability and specific interactions with biological targets. Overall, this compound's unique functional groups and structural features suggest potential applications in fields such as materials science, pharmaceuticals, and biochemistry. However, specific safety and handling guidelines should be followed due to the reactive nature of its components.
Formula:C45H50N3NaO6S4
InChI:InChI=1/C45H51N3O6S4.Na/c1-44(2)37-16-5-7-18-39(37)47(28-9-11-30-57(49,50)51)41(44)26-20-33-14-13-15-34(43(33)56-36-24-22-35(23-25-36)46-32-55)21-27-42-45(3,4)38-17-6-8-19-40(38)48(42)29-10-12-31-58(52,53)54;/h5-8,16-27H,9-15,28-31H2,1-4H3,(H-,49,50,51,52,53,54);/q;+1/p-1
SMILES:CC1(C)c2ccccc2[N+](=C1C=CC1=C(C(=CC=C2C(C)(C)c3ccccc3N2CCCCS(=O)(=O)[O-])CCC1)Sc1ccc(cc1)N=C=S)CCCCS(=O)(=O)O.[Na]
Synonyms:
  • NIR-797 isothiocyanate
  • sodium 4-{2-[(E)-2-{(3E)-3-{(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}-2-[(4-isothiocyanatophenyl)sulfanyl]cyclohex-1-en-1-yl}ethenyl]-3,3-dimethyl-3H-indolium-1-yl}butane-1-sulfonate
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