CHEBI:52873 - NIR-1(2−)

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ChEBI Name NIR-1(2−)
ChEBI ID CHEBI:52873
ChEBI ASCII Name NIR-1(2-)
Definition An anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C38H40N2O11S3
Net Charge -2
Average Mass 796.92600
Monoisotopic Mass 796.18052
InChI InChI=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
InChIKey JNIXKWSQYBOVOD-UHFFFAOYSA-L
SMILES [H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=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-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 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 anion ChEBI
Last Modified
31 July 2009