Ethanol, 2,2′,2′′-nitrilotris-, 2,2′-(1,2-ethenediyl)bis[5-[[4-[(2-hydroxyethyl)amino]-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonate] (salt), sodium salt

CAS Name

Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[(2-hydroxyethyl)amino]-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, sodium salt, compd. with 2,2′,2′′-nitrilotris[ethanol]

Molecular Formula

C₃₆H₃₆N₁₂O₁₄S₄.xC₆H₁₅NO₃.xNa

Other Names and Identifiers

InChI

InChI=1S/C36H36N12O14S4.C6H15NO3.Na/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56;8-4-1-7(2-5-9)3-6-10;/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);8-10H,1-6H2;

InChIKey

InChIKey=MDUQOTNRLCQBMO-UHFFFAOYSA-N

SMILES

N(C=1N=C(NC2=CC(S(=O)(=O)O)=CC=C2)N=C(NCCO)N1)C3=CC(S(=O)(=O)O)=C(C=CC4=C(S(=O)(=O)O)C=C(NC=5N=C(NC6=CC(S(=O)(=O)O)=CC=C6)N=C(NCCO)N5)C=C4)C=C3.N(CCO)(CCO)CCO.[Na]

Canonical SMILES

[Na].O=S(=O)(O)C=1C=CC=C(C1)NC=2N=C(N=C(N2)NCCO)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)O)NC5=NC(=NC(=N5)NCCO)NC6=CC=CC(=C6)S(=O)(=O)O)C(=C3)S(=O)(=O)O.OCCN(CCO)CCO

Other Names for this Substance