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IR-820

CAT: 1410-M33695-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M33695-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
IR-820 (New Indocyanine Green) is a near-infrared dye with improved stability, good color rendering, and excellent fluorescence penetration. It serves as an infrared blood pool contrast agent for detecting and quantifying diseased tissue in live animals, with maximal excitation (Ex) and emission (Em) of 710 and 820 nm, respectively.
CAS Number
172616-80-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
849.47
Molecular Formula
C46H50ClN2NaO6S2
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

2-(2-(2-chloro-3-((1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2h-benzo(e)indol-2-ylidene)-ethylidene)-1-cyclohexen-1-yl)-ethenyl)-1,1-dimethyl-3-(4-sulfobutyl)-1h-benzo(e)indolium hydroxide, inner salt, sodium salt
CAS Number172616-80-7
PubChem CID16089390
IUPAC Namesodium 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
Molecular FormulaC46H50ClN2NaO6S2
Molecular Weight849.5
Topological Polar Surface Area137
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count58
Formal Charge0
Complexity1710
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])/C=C/C4=C(/C(=C/C=C/5\C(C6=C(N5CCCCS(=O)(=O)[O-])C=CC7=CC=CC=C76)(C)C)/CCC4)Cl)C.[Na+]
InChI
InChI=1S/C46H51ClN2O6S2.Na/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);/q;+1/p-1
InChIKey
RANIQVAJHXBIAY-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 2-(2-(2-chloro-3-((1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2h-benzo(e)indol-2-ylidene)-ethylidene)-1-cyclohexen-1-yl)-ethenyl)-1,1-dimethyl-3-(4-sulfobutyl)-1h-benzo(e)indolium hydroxide, inner salt, sodium salt
CAS: 172616-80-7
CID: 16089390
Formula: C46H50ClN2NaO6S2
MW: 849.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight849.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass848.2696516
Monoisotopic Mass848.2696516
Topological Polar Surface Area137 Ų
Heavy Atom Count58
Formal Charge0
Complexity1710
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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