TETRASODIUM 2-[[4-[[4-[[6-[(4-AMINOBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-2,5-DIMETHOXYPHENYL]AZO]-6-SULPHONATO-1-NAPHTHYL]AZO]BENZENE-1,4-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80890128

Structure

InChI Key YJEUADMQSUSXAD-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC(OC)=C(N=NC4=CC=C(N=NC5=CC(=CC=C5S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC(=CC46)S(=O)(=O)[O-])C=C3OC)C2O)S(=O)(=O)[O-])C7=CC=C(N)C=C7
InChI
InChI=1/C41H32N8O16S4.4Na/c1-64-35-20-33(47-49-39-38(69(61,62)63)16-22-15-24(7-10-27(22)40(39)50)43-41(51)21-3-5-23(42)6-4-21)36(65-2)19-32(35)46-45-31-13-12-30(28-11-8-25(17-29(28)31)66(52,53)54)44-48-34-18-26(67(55,56)57)9-14-37(34)68(58,59)60;;;;/h3-20,50H,42H2,1-2H3,(H,43,51)(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 C41H32N8O16S4
Molecular Weight 1108.01
AlogP -5.33
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 400.26
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 71033-17-5
NORMAN SUSDAT
CONTENTS