TETRASODIUM 5-(ACETYLAMINO)-3-[[4-[[3,5-DIMETHYL-4-[(8-SULPHONATO-2-NAPHTHYL)AZO]PHENYL]AZO]-2-ETHOXY-6-SULPHONATO-1-NAPHTHYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10889545

Structure

InChI Key UNRFTGAEECGZGJ-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C(OCC)=CC(N=NC=4C=C(C(N=NC5=CC=C6C=CC=C(C6=C5)S(=O)(=O)[O-])=C(C4)C)C)=C7C=C(C=CC37)S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C
InChI
InChI=1/C42H35N7O15S4.4Na/c1-5-64-35-20-33(46-45-27-13-21(2)39(22(3)14-27)47-44-26-10-9-24-7-6-8-36(31(24)17-26)67(58,59)60)32-18-28(65(52,53)54)11-12-30(32)40(35)48-49-41-37(68(61,62)63)16-25-15-29(66(55,56)57)19-34(43-23(4)50)38(25)42(41)51;;;;/h6-20,51H,5H2,1-4H3,(H,43,50)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H35N7O15S4
Molecular Weight 1093.04
AlogP -3.79
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 365.01
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 6428-18-8
NORMAN SUSDAT
CONTENTS