NIR-797-isothiocyanate, Near-infrared fluorescent dye

Key facts

CAS number

152111-91-6

Purity

>90%

Molecular weight

880.2 Da

Molecular formula

C₄₅H₅₀N₃NaO₆S₄

PubChem

16220153

Nature

Synthetic

Solubility

Soluble in ethanol

Biochemical name

NIR-797 isothiocyanate

Biological description

Near-infrared fluorescent dye. Cyanine dye for labeling protein.

Canonical smiles

CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4CCCCS(=O)(=O)[O-])(C)C)CCC3)SC6=CC=C(C=C6)N=C=S)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)SC6=CC=C(C=C6)N=C=S)CCCCS(=O)(=O)[O-])C.[Na+]

InChi

InChI=1S/C45H51N3O6S4.Na/c1-44(2)37-16-5-7-18-39(37)47(28-9-11-30-57(49,50)51)41(44)26-20-33-14-13-15-34(43(33)56-36-24-22-35(23-25-36)46-32-55)21-27-42-45(3,4)38-17-6-8-19-40(38)48(42)29-10-12-31-58(52,53)54;/h5-8,16-27H,9-15,28-31H2,1-4H3,(H-,49,50,51,52,53,54);/q;+1/p-1

InChiKey

URQBXUCJHTXMKS-UHFFFAOYSA-M

IUPAC Name

sodium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-isothiocyanatophenyl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

Excitation/Emission

Ex: 795nm, Em: 817nm