Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate

Base Information

• Chemical Name: Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate
• CAS No.: 115970-66-6
• Molecular Formula: C38H46ClN2O6S2^.Na
• Molecular Weight: 749.35
• Hs Code.: 29339900
• European Community (EC) Number: 812-288-2
• Mol file: 115970-66-6.mol

Synonyms:2-(2-(2-Chloro-3-(2-(1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene)-ethylidene)-1-cyclohexen-1-yl)-ethenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium hydroxide, inner salt sodium salt;IR-783

Chemical Property of Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate

Chemical Property:

• Melting Point: 209-212 °C(lit.)
• PSA: 137.41000
• LogP: 9.74010
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 748.2383515
• Heavy Atom Count: 50
• Complexity: 1460

Purity/Quality:

99.0% ^*data from raw suppliers

IR 783 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4CCCCS(=O)(=O)[O-])(C)C)CCC3)Cl)CCCCS(=O)(=O)[O-])C.[Na+]
• Isomeric SMILES: CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C\4/C(C5=CC=CC=C5N4CCCCS(=O)(=O)[O-])(C)C)/CCC3)Cl)CCCCS(=O)(=O)[O-])C.[Na+]
• Uses: IR-783 (CAS# 115970-66-6) is a cyanine dye which is near-IR absorbing, and used as a marker of P-glycoprotein activity in tumors. IR-783 can be used as a starting material in the synthesis of IR-808 dye for biological applications. It can also be used in the formation of NIR fluorescent human serum albumin nanoparticles for the detection of a tumor. It finds potential usage as a contrasting agent for the multimodal in vivo imaging.