SNIR4(2-) (CHEBI:52907)

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CHEBI:52907 - SNIR4(2−)

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ChEBI ID	CHEBI:52907
ChEBI Name	SNIR4(2−)
Stars
ASCII Name	SNIR4(2-)
Definition	An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end.
Last Modified	4 August 2009
Submitter	Steve
Downloads	Molfile

Formula	C36H36IN3O10S3
Net Charge	-2
Average Mass	893.800
Monoisotopic Mass	893.06185
SMILES	CN1/C(=C\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
InChI	InChI=1S/C36H38IN3O10S3/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50)/p-2
InChIKey	GNQRIBYFMMSWCZ-UHFFFAOYSA-L

Roles Classification

fluorochrome A fluorescent dye used to stain biological specimens.

dye

ChEBI Ontology

Outgoing Relation(s)
	SNIR4(2−) (CHEBI:52907) has role fluorochrome (CHEBI:51217)
	SNIR4(2−) (CHEBI:52907) is a cyanine dye (CHEBI:37960)
	SNIR4(2−) (CHEBI:52907) is a indolium ion (CHEBI:52840)
	SNIR4(2−) (CHEBI:52907) is a organosulfonate oxoanion (CHEBI:33554)
Incoming Relation(s)
Incoming Relation(s)	SNIR4 dye (CHEBI:52266) has part SNIR4(2−) (CHEBI:52907)

IUPAC Names
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-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate
(2E)-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-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate

Synonyms	Source
SNIR4 anion	ChEBI
SNIR4 dianion	ChEBI