4-[3-[7-[4-[1-[2-[2-(4-acetamidoanilino)propanoyl]pyrrolidin-1-yl]ethyl]-4',5',6'-triiodo-1'-(3-sulfopropyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]hepta-1,3,5-trienyl]-5,6,7-triiodo-1,4,4-trimethyl-1H-naphthalen-2-yl]butane-1-sulfonic acid

Basic Information

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CAS Number

90317-77-4

Molecular Formula

C57H68I6N4O8S2

Molecular Weight

1762.7 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CC1C2=CC(=C(C(=C2C(C(=C1CCCCS(=O)(=O)O)C=CC=CC=CC=C3C4(CCC(CC4)C(C)N5CCCC5C(=O)C(C)NC6=CC=C(C=C6)NC(=O)C)C7=C(C(=C(C=C7N3CCCS(=O)(=O)O)I)I)I)(C)C)I)I)I

InChI

InChI=1S/C57H68I6N4O8S2/c1-34-41(16-12-13-30-76(70,71)72)43(56(5,6)49-42(34)32-44(58)51(60)53(49)62)17-10-8-7-9-11-19-48-57(50-47(33-45(59)52(61)54(50)63)67(48)29-15-31-77(73,74)75)26-24-38(25-27-57)36(3)66-28-14-18-46(66)55(69)35(2)64-39-20-22-40(23-21-39)65-37(4)68/h7-11,17,19-23,32-36,38,46,64H,12-16,18,24-31H2,1-6H3,(H,65,68)(H,70,71,72)(H,73,74,75)

InChIKey

ZRPFUYPSSRYVRN-UHFFFAOYSA-N

Complexity

2450

Synonyms & References

English

Perfluoropolyether alcohol
PFPE-OH-1600
PFPE-OH-2000
PFPE-OH-3000
Krytox OH
90317-77-4
4-[3-[(1E,3E,5E,7Z)-7-[4-[1-[2-[2-(4-acetamidoanilino)propanoyl]pyrrolidin-1-yl]ethyl]-4',5',6'-triiodo-1'-(3-sulfopropyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]hepta-1,3,5-trienyl]-5,6,7-triiodo-1,4,4-trimethyl-1H-naphthalen-2-yl]butane-1-sulfonic acid

FAQ

What are the physical and chemical properties of 4-[3-[7-[4-[1-[2-[2-(4-acetamidoanilino)propanoyl]pyrrolidin-1-yl]ethyl]-4',5',6'-triiodo-1'-(3-sulfopropyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]hepta-1,3,5-trienyl]-5,6,7-triiodo-1,4,4-trimethyl-1H-naphthalen-2-yl]butane-1-sulfonic acid (CAS: 90317-77-4)?

This compound is a complex organic molecule with a high molecular weight. It crystallizes in a specific form and has poor water solubility. The compound exhibits high reactivity towards nucleophiles due to the presence of multiple halogen atoms and carboxylic acid groups. It also shows significant photoreactivity and can undergo rearrangements under certain conditions.

How is 4-[3-[7-[4-[1-[2-[2-(4-acetamidoanilino)propanoyl]pyrrolidin-1-yl]ethyl]-4',5',6'-triiodo-1'-(3-sulfopropyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]hepta-1,3,5-trienyl]-5,6,7-triiodo-1,4,4-trimethyl-1H-naphthalen-2-yl]butane-1-sulfonic acid (CAS: 90317-77-4) typically synthesized?

The synthesis of this compound involves multistep organic reactions including condensations, acetylation, sulfonation, and halogenation. Catalysts such as titanium tetrachloride and triphenylphosphine are used for the introduction of halogen and sulfonic acid functionalities. The overall yield is moderate due to the complexity of the structure.

What industries use 4-[3-[7-[4-[1-[2-[2-(4-acetamidoanilino)propanoyl]pyrrolidin-1-yl]ethyl]-4',5',6'-triiodo-1'-(3-sulfopropyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]hepta-1,3,5-trienyl]-5,6,7-triiodo-1,4,4-trimethyl-1H-naphthalen-2-yl]butane-1-sulfonic acid (CAS: 90317-77-4)?

This compound is primarily used in the pharmaceutical industry for its potential as a biomarker or drug candidate due to its unique chemical structure. It may also find applications in the development of sensors and materials science for its reactive properties.

What precautions should be taken when handling 4-[3-[7-[4-[1-[2-[2-(4-acetamidoanilino)propanoyl]pyrrolidin-1-yl]ethyl]-4',5',6'-triiodo-1'-(3-sulfopropyl)spiro[cyclohexane-1,3'-indole]-2'-ylidene]hepta-1,3,5-trienyl]-5,6,7-triiodo-1,4,4-trimethyl-1H-naphthalen-2-yl]butane-1-sulfonic acid (CAS: 90317-77-4)?

When handling this compound, proper personal protective equipment (PPE) such as gloves, goggles, and a lab coat should be worn. Work should be conducted in a fume hood to minimize inhalation risks. Spills should be handled with care, using appropriate absorbent materials, and the area should be cleaned thoroughly. Safety data sheets (SDS) should be consulted for detailed safety information and emergency procedures.