4,4'-BIS[[4-ANILINO-6-[BIS(2-HYDROXYETHYL)AMINO]-S-TRIAZIN-2-YL]AMINO]-2,2'-STILBENE-DISULPHONIC ACID, AMMONIUM SALT, COMPOUND WITH N-(2-AMINOETHYL)ETHANOLAMINE

/static/temp/default.svg Search structure
Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID40240009

Structure

InChI Key MMPDUCLOPHFAEV-UECMSYGKSA-N
Smiles [NH4+].[NH4+].OCCNCCO.OCCN(CCO)C1=NC(NC2=CC=CC=C2)=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(NC5=CC=CC=C5)=N4)N(CCO)CCO)C=C3)S([O-])(=O)=O)C=C2)S([O-])(=O)=O)=N1
InChI
InChI=1S/C40H44N12O10S2.C4H11NO2.2H3N/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;6-3-1-5-2-4-7;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);5-7H,1-4H2;2*1H3/b12-11+;;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H61N15O12S2
Molecular Weight 1055.41
AlogP -0.15
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 15.0
Number of Rotational Bond 22.0
Polar Surface Area 457.01
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 93965-04-9
NORMAN SUSDAT
PubChem 44145556
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