CHEBI:52264 - SNIR2 dye

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ChEBI Name SNIR2 dye
ChEBI ID CHEBI:52264
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
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Formula C36H37IKN3O7S2
Net Charge 0
Average Mass 853.82800
Monoisotopic Mass 853.07547
InChI InChI=1S/C36H38IN3O7S2.K/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6;/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47);/q;+1/p-1
InChIKey PKNBXWHQZPZFHP-UHFFFAOYSA-M
SMILES [K+].CC[N+]1=C(/C=C/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)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 SNIR2 dye (CHEBI:52264) has part SNIR2(1−) (CHEBI:52906)
SNIR2 dye (CHEBI:52264) has role fluorochrome (CHEBI:51217)
SNIR2 dye (CHEBI:52264) is a cyanine dye (CHEBI:37960)
SNIR2 dye (CHEBI:52264) is a organic potassium salt (CHEBI:50394)
IUPAC Names
potassium (2E)-3-ethyl-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate
potassium 3-ethyl-2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate
Synonym Source
SNIR2 ChEBI
Last Modified
04 August 2009