CHEBI:52906 - SNIR2(1−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name SNIR2(1−)
ChEBI ID CHEBI:52906
ChEBI ASCII Name SNIR2(1-)
Definition An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C36H37IN3O7S2
Net Charge -1
Average Mass 814.72900
Monoisotopic Mass 814.11231
InChI InChI=1S/C36H38IN3O7S2/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)/p-1
InChIKey WKEAUPFBSDWWTF-UHFFFAOYSA-M
SMILES 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing SNIR2(1−) (CHEBI:52906) has role fluorochrome (CHEBI:51217)
SNIR2(1−) (CHEBI:52906) is a cyanine dye (CHEBI:37960)
SNIR2(1−) (CHEBI:52906) is a indolium ion (CHEBI:52840)
SNIR2(1−) (CHEBI:52906) is a organosulfonate oxoanion (CHEBI:33554)
Incoming SNIR2 dye (CHEBI:52264) has part SNIR2(1−) (CHEBI:52906)
IUPAC Names
(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
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 anion ChEBI
Last Modified
04 August 2009