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800CW acid

CAT: 0804-HY-D1873-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-D1873-01Size:1 mg
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Description
800CW acid is an orally active near-infrared (NIR) dye (excitation/emission 774/789 nm) . 800CW acid can be used for intestinal permeability testing. 800CW acid can be used for in vivo imaging studies[1][2].
CAS Number
1088919-86-1
UNSPSC
12171500
Target
Fluorescent Dye
Type
Dye Reagents
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/800cw-acid.html
Purity
98.81
Solubility
10 mM in DMSO
Smiles
O=C(CCCCCN1C2=CC=C(S(=O)(O[Na])=O)C=C2C(C)(C)/C1=C/C=C3C(OC4=CC=C(S(=O)(O[Na])=O)C=C4)=C(CCC\3)/C=C/C5=[N+](CCCCS(=O)(O[Na])=O)C6=C(C5(C)C)C=C(S(=O)([O-])=O)C=C6)O[Na]
Molecular Formula
C46H50N2Na4O15S4
Molecular Weight
1091.11
References & Citations
[1]Li Y, et al. Monitoring Tumor Targeting and Treatment Effects of IRDye 800CW and GX1-Conjugated Polylactic Acid Nanoparticles Encapsulating Endostar on Glioma by Optical Molecular Imaging. Mol Imaging. 2015;14:356-65.|[2]Zhang L, et al. Near infrared readouts offer sensitive and rapid assessments of intestinal permeability and disease severity in inflammatory bowel disease models. Sci Rep. 2020 Mar 13;10 (1) :4696.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Dye Reagents
Clinical Information
No Development Reported

Chemical Information

Sodium 6-(2-(2-(3-(2-(3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethyl-5-sulfonatoindolin-1-yl)hexanoate
CAS Number1088919-86-1
PubChem CID77910496
IUPAC Nametetrasodium;6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate
Molecular FormulaC46H50N2Na4O15S4
Molecular Weight1091.1
Topological Polar Surface Area318
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Heavy Atom Count71
Formal Charge0
Complexity2380
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC3=C(C(=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)CCC3)OC6=CC=C(C=C6)S(=O)(=O)[O-])CCCCCC(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C46H54N2O15S4.4Na/c1-45(2)37-29-35(66(57,58)59)20-22-39(37)47(26-7-5-6-13-43(49)50)41(45)24-14-31-11-10-12-32(44(31)63-33-16-18-34(19-17-33)65(54,55)56)15-25-42-46(3,4)38-30-36(67(60,61)62)21-23-40(38)48(42)27-8-9-28-64(51,52)53;;;;/h14-25,29-30H,5-13,26-28H2,1-4H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62);;;;/q;4*+1/p-4
InChIKey
BFPWPNIEGFGULK-UHFFFAOYSA-J
Chemical Structure
2D Structure
2D structure of Sodium 6-(2-(2-(3-(2-(3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethyl-5-sulfonatoindolin-1-yl)hexanoate
CAS: 1088919-86-1
CID: 77910496
Formula: C46H50N2Na4O15S4
MW: 1091.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1091.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Exact Mass1090.1684807
Monoisotopic Mass1090.1684807
Topological Polar Surface Area318 Ų
Heavy Atom Count71
Formal Charge0
Complexity2380
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count3
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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