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800CW acid

CAT: 0013-GTR19350961-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19350961-02Size:50 mg
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Description
800CW acid is a near-infrared fluorescent dye ideal for labeling proteins and antibodies for in vivo imaging and biodistribution studies. Its NIR emission enables deep-tissue penetration and low-background detection in preclinical research models.
CAS Number
1088919-86-1
Molecular Weight
1091.11
Storage Conditions
-20°C
Notes
For research use only.

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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