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CHEBI:52873 - NIR-1(2−)

ChEBI IDCHEBI:52873
ChEBI NameNIR-1(2−)
Stars
ASCII NameNIR-1(2-)
DefinitionAn anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end.
Last Modified31 July 2009
SubmitterSteve
DownloadsMolfile
FormulaC38H40N2O11S3
Net Charge-2
Average Mass796.942
Monoisotopic Mass796.18052
SMILES[H]C(=CC([H])=CC([H])=C1N(CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc2C1(C)C)C=C([H])C1=[N+](CC)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2C1(C)C
InChIInChI=1S/C38H42N2O11S3/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51)/p-2
InChIKeyJNIXKWSQYBOVOD-UHFFFAOYSA-L
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
NIR-1(2−) (CHEBI:52873) has role fluorochrome (CHEBI:51217)
NIR-1(2−) (CHEBI:52873) is a cyanine dye (CHEBI:37960)
NIR-1(2−) (CHEBI:52873) is a organosulfonate oxoanion (CHEBI:33554)
Incoming Relation(s)
NIR-1 dye (CHEBI:52175) has part NIR-1(2−) (CHEBI:52873)
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-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate
2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate
Synonym  Source
NIR-1 anionChEBI