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CHEBI:31696 - indocyanine green

ChEBI IDCHEBI:31696
ChEBI Nameindocyanine green
Stars
Last Modified22 February 2017
DownloadsMolfile
FormulaC43H47N2O6S2.Na
Net Charge0
Average Mass774.981
Monoisotopic Mass774.27732
SMILES[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C.[Na+]
InChIInChI=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
InChIKeyMOFVSTNWEDAEEK-UHFFFAOYSA-M
Wikipedia
Roles Classification
Biological Role:
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Application:
dye 
ChEBI Ontology
Outgoing Relation(s)
indocyanine green (CHEBI:31696) is a 1,1-diunsubstituted alkanesulfonate (CHEBI:62081)
indocyanine green (CHEBI:31696) is a benzoindole (CHEBI:38111)
indocyanine green (CHEBI:31696) is a cyanine dye (CHEBI:37960)
IUPAC Name 
sodium 4-(2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl)butane-1-sulfonate
Synonyms  Source
indocyanine greenChemIDplus
Fox GreenChemIDplus
Cardio-GreenChemIDplus
Manual XrefsDatabases
D01342KEGG DRUG
Indocyanine_GreenWikipedia
Registry NumbersSources
Beilstein:4115884Beilstein
CAS:3599-32-4ChemIDplus