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Chemical structure of S0456

GC20266

S0456

Also known as trisodium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate

S0456 is a near-infrared (NIR) fluorescent dye with an excitation (Ex) of 788 nM and emission (Em) of 800 nM

ChemicalCAS1252007-83-2MW953.44FormulaC38H44ClN2Na3O12S4
CAS number
1252007-83-2
Molecular weight
953.44
Formula
C38H44ClN2Na3O12S4
InChIKey
RNYJFPBIWHZDBN-UHFFFAOYSA-K
Catalogue number
GC20266
Brand
GLPBIO
Computed properties PubChem CID 16088101 · TPSA 269 Ų · H-bond donors 0 · H-bond acceptors 13
TPSA
269 Ų
H-bond donors
0
H-bond acceptors
13
Rotatable bonds
11
Heavy atoms
60

SMILES CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)/CCC3)Cl)CCCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]

Computed descriptors from PubChem (CID 16088101), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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