TETRASODIUM 3-[(4-ETHOXY-3-SULPHONATOPHENYL)AZO]-4-HYDROXY-7-[[[[5-HYDROXY-7-SULPHONATO-6-[(4-SULPHONATOPHENYL)AZO]-2-NAPHTHYL]AMINO]CARBONYL]AMINO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key OZALKPHYLATCHI-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(OCC)C(=C6)S(=O)(=O)[O-])C5O)S(=O)(=O)[O-]
InChI
InChI=1/C35H28N6O16S4.4Na/c1-2-57-27-12-7-23(17-28(27)59(48,49)50)39-41-32-30(61(54,55)56)16-19-14-22(6-11-26(19)34(32)43)37-35(44)36-21-5-10-25-18(13-21)15-29(60(51,52)53)31(33(25)42)40-38-20-3-8-24(9-4-20)58(45,46)47;;;;/h3-17,42-43H,2H2,1H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H28N6O16S4
Molecular Weight 1003.97
AlogP -6.67
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 369.06
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 83763-83-1
NORMAN SUSDAT
CONTENTS