SNIR3 dye (CHEBI:52265)

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CHEBI:52265 - SNIR3 dye

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ChEBI ID	CHEBI:52265
ChEBI Name	SNIR3 dye
Stars
Last Modified	14 March 2018
Submitter	Inma Spiteri
Downloads	Molfile

Formula	C34H34IN3O10S3.2K
Net Charge	0
Average Mass	945.958
Monoisotopic Mass	944.97252
SMILES	CN1/C(=C\C=C\C=C\C2=[N+](CCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(C)c2cc(NC(=O)CI)ccc21.[K+].[K+]
InChI	InChI=1S/C34H36IN3O10S3.2K/c1-33(2)25-17-21(36-31(39)20-35)11-13-26(25)37(5)29(33)9-7-6-8-10-30-34(3,4)32-24-18-22(50(43,44)45)19-28(51(46,47)48)23(24)12-14-27(32)38(30)15-16-49(40,41)42;;/h6-14,17-19H,15-16,20H2,1-5H3,(H3-,36,39,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2
InChIKey	CNWHXWVBQUHZGF-UHFFFAOYSA-L

Roles Classification

fluorochrome A fluorescent dye used to stain biological specimens.

dye

ChEBI Ontology

Outgoing Relation(s)
	SNIR3 dye (CHEBI:52265) has role fluorochrome (CHEBI:51217)
	SNIR3 dye (CHEBI:52265) is a cyanine dye (CHEBI:37960)
	SNIR3 dye (CHEBI:52265) is a indoles (CHEBI:24828)
	SNIR3 dye (CHEBI:52265) is a organic heterotricyclic compound (CHEBI:26979)
	SNIR3 dye (CHEBI:52265) is a organic potassium salt (CHEBI:50394)
	SNIR3 dye (CHEBI:52265) is a organoiodine compound (CHEBI:37142)
	SNIR3 dye (CHEBI:52265) is a organosulfonate salt (CHEBI:64382)
	SNIR3 dye (CHEBI:52265) is a secondary carboxamide (CHEBI:140325)

IUPAC Names
dipotassium 2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate
dipotassium (2E)-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate

Synonym	Source
SNIR3	ChEBI