NIR-1 dye (CHEBI:52175)

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CHEBI:52175 - NIR-1 dye

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ChEBI ID	CHEBI:52175
ChEBI Name	NIR-1 dye
Stars
Last Modified	30 July 2009
Submitter	Inma Spiteri
Downloads	Molfile

Formula	C38H40N2O11S3.2K
Net Charge	0
Average Mass	875.138
Monoisotopic Mass	874.10684
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.[K+].[K+]
InChI	InChI=1S/C38H42N2O11S3.2K/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);;/q;2*+1/p-2
InChIKey	DZSYJVXGONVNKA-UHFFFAOYSA-L

Roles Classification

fluorochrome A fluorescent dye used to stain biological specimens.

dye

ChEBI Ontology

Outgoing Relation(s)
	NIR-1 dye (CHEBI:52175) has part NIR-1(2−) (CHEBI:52873)
	NIR-1 dye (CHEBI:52175) has role fluorochrome (CHEBI:51217)
	NIR-1 dye (CHEBI:52175) is a cyanine dye (CHEBI:37960)
	NIR-1 dye (CHEBI:52175) is a organic potassium salt (CHEBI:50394)

IUPAC Names
dipotassium 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
dipotassium 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

Synonyms	Source
Near infrared cromophore 1	ChEBI
Near infrared 1	ChEBI
NIR1	ChEBI

Manual Xrefs	Databases
WO03082988	Patent