2-NAPHTHALENESULFONIC ACID, 3, 3'-[1,2-ETHENEDIYLBIS[(3-SULF O-4,1-PHENYLENE)AZO]]BIS[6-AMINO-4-HYDROXY-, COMPD. WITH 2, 2', 2''-NITRILOTRIS[ETHANOL] (1: 4)

/static/temp/default.svg Search structure
Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID90888495

Structure

InChI Key LHTBNSZADWDDPM-UHFFFAOYSA-N
Smiles OCCN(CCO)CCO.OCCN(CCO)CCO.OCCN(CCO)CCO.OCCN(CCO)CCO.NC1=CC2=C(C=C1)C=C(C(N=NC1=CC=C(C=CC3=CC=C(C=C3S(O)(=O)=O)N=NC3=C(O)C4=C(C=CC(N)=C4)C=C3S(O)(=O)=O)C(=C1)S(O)(=O)=O)=C2O)S(O)(=O)=O
InChI
InChI=1S/C34H26N6O14S4.4C6H15NO3/c35-21-7-3-19-11-29(57(49,50)51)31(33(41)25(19)13-21)39-37-23-9-5-17(27(15-23)55(43,44)45)1-2-18-6-10-24(16-28(18)56(46,47)48)38-40-32-30(58(52,53)54)12-20-4-8-22(36)14-26(20)34(32)42;4*8-4-1-7(2-5-9)3-6-10/h1-16,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);4*8-10H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H86N10O26S4
Molecular Weight 1466.46
AlogP -0.38
Hydrogen Bond Acceptor 32.0
Hydrogen Bond Donor 20.0
Number of Rotational Bond 34.0
Polar Surface Area 615.14
Heavy Atoms 98.0

Cross References

Resources Reference
CAS NUMBER 75701-34-7
NORMAN SUSDAT
PubChem 138395815
CONTENTS