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NIR-2 dye

Properties

Image

Occurences in reactions

MNX_ID

MNXM128704

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₃₆H₃₈K₂N₂O₁₁S₃

charge

mass

848.09119

reference

chebi:52176

InChIKey

AUQMGYLQQPSCNH-UHFFFAOYSA-L

InChI

InChI=1S/C36H40N2O11S3.2K/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43;;/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2

SMILES

CC[N+]1=C(C=CC=CC=C2N(CCCCS(=O)(=O)[O-])c3ccc(C(=O)O)cc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.[K+].[K+]

Parent-child relations graph

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Similar chemical compounds in external resources
Identifier	Description
CHEBI:52176 chebi:52176	NIR-2 dye NIR2 Near infrared 2 Near infrared cromophore 2 dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate