IR-820

CAT: 0931-T20870-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T20870-02Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

172616-80-7

Target

Others

Related Pathways

Others

Purity

0.9876

Bioactivity

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.

Smiles

[Na+].CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS([O-])(=O)=O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c12

Molecular Formula

C46H50ClN2NaO6S2

Molecular Weight

849.47

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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 Number	172616-80-7
PubChem CID	16089390
IUPAC Name	sodium 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 Formula	C46H50ClN2NaO6S2
Molecular Weight	849.5
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Heavy Atom Count	58
Formal Charge	0
Complexity	1710

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

CAS: 172616-80-7

CID: 16089390

Formula: C46H50ClN2NaO6S2

MW: 849.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	849.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	848.2696516
Monoisotopic Mass	848.2696516
Topological Polar Surface Area	137 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1710
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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