PENTASODIUM 5-[[6-AMINO-1-HYDROXY-3-SULPHONATO-5-[(3-SULPHONATOPHENYL)AZO]-2-NAPHTHYL]AZO]-6-ETHOXY-8-[[7-SULPHONATO-4-[(3-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key RCNDXBALPNORFR-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC=3C=C(OCC)C(N=NC=4C(O)=C5C=CC(N)=C(N=NC6=CC=CC(=C6)S(=O)(=O)[O-])C5=CC4S(=O)(=O)[O-])=C7C=CC(=CC37)S(=O)(=O)[O-])C=8C=C(C=CC28)S(=O)(=O)[O-])C1
InChI
InChI=1/C44H33N9O17S5.5Na/c1-2-70-39-22-38(50-49-37-16-15-36(29-11-9-27(19-32(29)37)73(61,62)63)48-46-23-5-3-7-25(17-23)71(55,56)57)33-20-28(74(64,65)66)10-12-30(33)42(39)52-53-43-40(75(67,68)69)21-34-31(44(43)54)13-14-35(45)41(34)51-47-24-6-4-8-26(18-24)72(58,59)60;;;;;/h3-22,54H,2,45H2,1H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H33N9O17S5
Molecular Weight 1228.97
AlogP -6.25
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 440.36
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 83221-48-1
NORMAN SUSDAT
CONTENTS