NIR-4 dye (CHEBI:52179)

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CHEBI:52179 - NIR-4 dye

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ChEBI ID	CHEBI:52179
ChEBI Name	NIR-4 dye
Stars
Last Modified	30 July 2009
Submitter	Inma Spiteri
Downloads	Molfile

Formula	C34H40N2O11S3.2K
Net Charge	0
Average Mass	827.094
Monoisotopic Mass	826.10684
SMILES	[H]C(=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.[K+].[K+]
InChI	InChI=1S/C34H42N2O11S3.2K/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);;/q;2*+1/p-2
InChIKey	QPGIGKMACFTHAH-UHFFFAOYSA-L

Roles Classification

fluorochrome A fluorescent dye used to stain biological specimens.

dye

ChEBI Ontology

Outgoing Relation(s)
	NIR-4 dye (CHEBI:52179) has part NIR-4(2−) (CHEBI:52876)
	NIR-4 dye (CHEBI:52179) has role fluorochrome (CHEBI:51217)
	NIR-4 dye (CHEBI:52179) is a cyanine dye (CHEBI:37960)
	NIR-4 dye (CHEBI:52179) is a organic potassium salt (CHEBI:50394)

IUPAC Names
dipotassium 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
dipotassium 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

Synonyms	Source
NIR4	ChEBI
Near infrared cromophore 4	ChEBI
Near infrared 4	ChEBI

Manual Xrefs	Databases
WO03082988	Patent