Ethanol, 2,2′-iminobis-, compd. with 2-aminoethanesulfonic acid monosodium salt and 5-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-methoxy-6-[(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid sodium salt

85305-32-4

CAS Name

Benzenesulfonic acid, 5-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-methoxy-6-[(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-, sodium salt, compd. with 2-aminoethanesulfonic acid monosodium salt and 2,2′-iminobis[ethanol]

Molecular Formula

C₂₈H₃₄N₁₀O₁₃S₃.xC₄H₁₁NO₂.xC₂H₇NO₃S.xNa

Other Names and Identifiers

InChI

InChI=1S/C28H34N10O13S3.C4H11NO2.C2H7NO3S.2Na/c1-50-27-34-23(29-9-14-52(41,42)43)32-24(35-27)30-19-7-5-17(21(15-19)53(44,45)46)3-4-18-6-8-20(16-22(18)54(47,48)49)31-25-33-26(37-28(36-25)51-2)38(10-12-39)11-13-40;6-3-1-5-2-4-7;3-1-2-7(4,5)6;;/h3-8,15-16,39-40H,9-14H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,31,33,36,37)(H2,29,30,32,34,35);5-7H,1-4H2;1-3H2,(H,4,5,6);;

InChIKey

InChIKey=UTIAGVPNCAAOJF-UHFFFAOYSA-N

SMILES

C(=CC1=C(S(=O)(=O)O)C=C(NC=2N=C(NCCS(=O)(=O)O)N=C(OC)N2)C=C1)C3=C(S(=O)(=O)O)C=C(NC=4N=C(N(CCO)CCO)N=C(OC)N4)C=C3.C(S(=O)(=O)O)CN.[Na].N(CCO)CCO.[Na]

Canonical SMILES

[Na].[Na].O=S(=O)(O)C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)O)NC3=NC(=NC(=N3)N(CCO)CCO)OC)NC4=NC(=NC(=N4)NCCS(=O)(=O)O)OC.O=S(=O)(O)CCN.OCCNCCO

Other Names for this Substance