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CHEBI:52875 - NIR-3(2−)

ChEBI IDCHEBI:52875
ChEBI NameNIR-3(2−)
Stars
ASCII NameNIR-3(2-)
DefinitionAn anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end.
Last Modified31 July 2009
SubmitterSteve
DownloadsMolfile
FormulaC36H42N2O11S3
Net Charge-2
Average Mass774.936
Monoisotopic Mass774.19617
SMILES[H]C(=CC([H])=CC([H])=C1N(CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc2C1(C)C)C=C([H])C1=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C
InChIInChI=1S/C36H44N2O11S3/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2
InChIKeyTWDVADZFOIKVNO-UHFFFAOYSA-L
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
NIR-3(2−) (CHEBI:52875) has role fluorochrome (CHEBI:51217)
NIR-3(2−) (CHEBI:52875) is a cyanine dye (CHEBI:37960)
NIR-3(2−) (CHEBI:52875) is a organosulfonate oxoanion (CHEBI:33554)
Incoming Relation(s)
NIR-3 dye (CHEBI:52177) has part NIR-3(2−) (CHEBI:52875)
IUPAC Names 
2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate
2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate
Synonym  Source
NIR-3 anionChEBI