HEXASODIUM 8,8'-[CARBONYLBIS[IMINO(5-METHOXY-2-METHYL-4,1-PHENYLENE)AZO]]BISNAPHTHALENE-2,3,6-TRISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890355

Structure

InChI Key GXPHIYDSBYLRLK-UHFFFAOYSA-H
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=C(N=NC=2C=C(C=C3C=C(C(=CC23)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1OC)C)NC4=CC(=C(N=NC=5C=C(C=C6C=C(C(=CC56)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C=C4OC)C
InChI
InChI=1/C37H32N6O21S6.6Na/c1-17-5-29(31(63-3)15-25(17)40-42-27-11-21(65(45,46)47)7-19-9-33(67(51,52)53)35(13-23(19)27)69(57,58)59)38-37(44)39-30-6-18(2)26(16-32(30)64-4)41-43-28-12-22(66(48,49)50)8-20-10-34(68(54,55)56)36(14-24(20)28)70(60,61)62;;;;;;/h5-16H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H32N6O21S6
Molecular Weight 1219.89
AlogP -14.29
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 455.72
Heavy Atoms 76.0

Cross References

Resources Reference
CAS NUMBER 75268-69-8
NORMAN SUSDAT
CONTENTS