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Chemical structure of ICG-alkyne

GC75457

ICG-alkyne

Also known as 4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

ICG-alkyne is a click chemistry reagent containing an azide group

ChemicalCAS1622335-41-4MW768.02FormulaC48H53N3O4S
CAS number
1622335-41-4
Molecular weight
768.02
Formula
C48H53N3O4S
Solubility
DMSO： 200 mg/mL (260·41 mM; Need ultrasonic)
InChIKey
XXTDAEMDSXMISJ-UHFFFAOYSA-N
Catalogue number
GC75457
Brand
GLPBIO
Computed properties PubChem CID 138376167 · XLogP 9.3 · TPSA 101 Ų · H-bond donors 1
XLogP
9.3
TPSA
101 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
15
Heavy atoms
56

SMILES CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)NCC#C)/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 138376167), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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