Indocyanine Green
sodium 4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
Molecular Identity
Indocyanine Green
sodium 4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
PubChem CID: 5282412
Indocyanine green is a cyanine dye, a benzoindole and a 1,1-diunsubstituted alkanesulfonate.
2D Structure
Properties
C43H47N2NaO6S2
Molecular Formula
775.00
Molecular Weight
g/mol
774.2773
Exact Mass
Da
137
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
7
H-Bond Acceptors
1520
Complexity
SMILES
Canonical SMILES
SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]Isomeric SMILES
SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=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.[Na+]Synonyms(20)
indocyanine greenWofaverdinCardiogreen3599-32-4Fox GreenIC-GreenUjoviridinCardio-GreenHWD Indocyanine GreenSpy agent greenIR 125NK 1611IX6J1063HVCHEBI:316961H-Benz(e)indolium, 2-(7-(1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz(e)indol-2-ylidene)-1,3,5-heptatrienyl)-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt, sodium salt
Data from PubChem (NCBI)
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Drug Network
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