Ethanol, 2,2′-iminobis-, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-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-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, sodium salt, compd. with 2,2′-iminobis[ethanol] (1:?:?)

Molecular Formula

C₄₀H₄₄N₁₂O₁₆S₄.xC₄H₁₁NO₂.xNa

Other Names and Identifiers

InChI

InChI=1S/C40H44N12O16S4.C4H11NO2.Na/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62;6-3-1-5-2-4-7;/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);5-7H,1-4H2;

InChIKey

InChIKey=PRBFIGGBVFBNBD-UHFFFAOYSA-N

SMILES

N(CCO)(CCO)C=1N=C(NC2=CC(S(=O)(=O)O)=C(C=CC3=C(S(=O)(=O)O)C=C(NC=4N=C(N(CCO)CCO)N=C(NC5=CC=C(S(=O)(=O)O)C=C5)N4)C=C3)C=C2)N=C(NC6=CC=C(S(=O)(=O)O)C=C6)N1.N(CCO)CCO.[Na]

Canonical SMILES

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

Other Names for this Substance