4,4'-BIS[[4-ANILINO-6-[BIS(2-HYDROXYETHYL)AMINO]-S-TRIAZIN-2-YL]AMINO]-2,2'-STILBENE-DISULPHONIC ACID, POTASSIUM SALT, COMPOUND WITH 2-AMINOETHANOL

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

Structure

InChI Key YSGJKJWKOQDUMS-UECMSYGKSA-L
Smiles C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-].C(CO)N.[K+].[K+]
InChI
InChI=1S/C40H44N12O10S2.C2H7NO.2K/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;3-1-2-4;;/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);4H,1-3H2;;/q;;2*+1/p-2/b12-11+;;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H49K2N13O11S2
Molecular Weight 1053.24
AlogP -6.78
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 19.0
Polar Surface Area 386.43
Heavy Atoms 70.0

Cross References

Resources Reference
CAS NUMBER 85153-98-6
NORMAN SUSDAT
PubChem 44147784
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