TETRASODIUM 4-[[1-HYDROXY-6-[[[[5-HYDROXY-6-[(2-METHYL-4-SULPHONATOPHENYL)AZO]-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE

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

Structure

InChI Key ZWLSUPJXSLPRJM-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC(=O)NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6C)S(=O)(=O)[O-])C5O)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C35H26N6O14S3.4Na/c1-17-12-24(56(47,48)49)8-11-27(17)39-41-31-29(58(53,54)55)16-20-14-23(7-10-26(20)33(31)43)37-35(46)36-22-6-9-25-19(13-22)15-28(57(50,51)52)30(32(25)42)40-38-21-4-2-18(3-5-21)34(44)45;;;;/h2-16,42-43H,1H3,(H,44,45)(H2,36,37,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H26N6O14S3
Molecular Weight 937.99
AlogP -7.3
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 342.76
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 65072-27-7
NORMAN SUSDAT
PubChem 103129
CONTENTS