Name
Indocyanine green
Drug Entry
Indocyanine green acid form

Indocyanine Green is a water soluble, tricarbocyanine dye with a peak spectral absorption at 800 nm. The chemical name for Indocyanine Green is 1 H-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)-,hydroxide, inner salt, sodium salt. Indocyanine Green for Injection USP has a pH of approximately 6.5 when reconstituted. Each vial of Indocyanine Green for Injection USP contains 25 mg of Indocyanine Green as a sterile lyophilized powder with no more than 5% sodium iodide.

Accession Number
DBSALT001946
Structure
Synonyms
Cardio-Green / Fox Green / IC-Green / ICG
External IDs
IR 125 / NK 1611
UNII
IX6J1063HV
CAS Number
3599-32-4
Weight
Average: 774.97
Monoisotopic: 774.27732387
Chemical Formula
C43H47N2NaO6S2
InChI Key
MOFVSTNWEDAEEK-UHFFFAOYSA-M
InChI
InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1
IUPAC Name
sodium 2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium
SMILES
[Na+].CC1(C)\C(=C\C=C\C=C\C=C\C2=[N+](CCCCS([O-])(=O)=O)C3=C(C4=CC=CC=C4C=C3)C2(C)C)N(CCCCS([O-])(=O)=O)C2=C1C1=CC=CC=C1C=C2
KEGG Drug
D01342
ChemSpider
18108
ChEBI
31696
ChEMBL
CHEMBL1646
Wikipedia
Indocyanine_green
Predicted Properties
PropertyValueSource
logP6.05Chemaxon
pKa (Strongest Acidic)-0.94Chemaxon
pKa (Strongest Basic)4.85Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area120.65 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity228.88 m3·mol-1Chemaxon
Polarizability86.08 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon