CHEBI:52876 - NIR-4(2−)

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ChEBI Name NIR-4(2−)
ChEBI ID CHEBI:52876
ChEBI ASCII Name NIR-4(2-)
Definition An anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C34H40N2O11S3
Net Charge -2
Average Mass 748.88300
Monoisotopic Mass 748.18052
InChI InChI=1S/C34H42N2O11S3/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47)/p-2
InChIKey KAONPJMZYMANRD-UHFFFAOYSA-L
SMILES [H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O
Roles Classification
Application(s): fluorochrome
A fluorescent dye used to stain biological specimens.
dye

(via cyanine dye )
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ChEBI Ontology
Outgoing NIR-4(2−) (CHEBI:52876) has role fluorochrome (CHEBI:51217)
NIR-4(2−) (CHEBI:52876) is a cyanine dye (CHEBI:37960)
NIR-4(2−) (CHEBI:52876) is a organosulfonate oxoanion (CHEBI:33554)
Incoming NIR-4 dye (CHEBI:52179) has part NIR-4(2−) (CHEBI:52876)
IUPAC Names
2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate
2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate
Synonym Source
NIR-4 anion ChEBI
Last Modified
31 July 2009