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Chemical structure of ICG-carboxylic acid

GC63438

ICG-carboxylic acid

Also known as 4-[(2Z)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

ICG-carboxylic acid is a near-infrared (NIR) fluorescent probe based on indocyanine green (ICG), characterized by good water solubility, low toxicity, and stability

ChemicalCAS181934-09-8MW730.95FormulaC45H50N2O5S
CAS number
181934-09-8
Molecular weight
730.95
Formula
C45H50N2O5S
Solubility
DMSO : 50 mg/mL (68·40 mM; Need ultrasonic)
InChIKey
HIBVKROMGIHYKL-UHFFFAOYSA-N
Catalogue number
GC63438
Brand
GLPBIO
Computed properties PubChem CID 145710953 · XLogP 9.4 · TPSA 109 Ų · H-bond donors 1
XLogP
9.4
TPSA
109 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
14
Heavy atoms
53

SMILES CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)O)/C=C/C=C/C=C/C=C\4/C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C

Computed descriptors from PubChem (CID 145710953), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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