TETRASODIUM 7-[[4-[[4-[(4-HYDROXYPHENYL)AZO]-2-METHYLPHENYL]AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key SLTSROQJIFQPTE-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(N=NC4=CC=C(O)C=C4)C=C3C)=CC=C(N=NC=5C=C6C(C=C(C=C6S(=O)(=O)[O-])S(=O)(=O)[O-])=C(C5)S(=O)(=O)[O-])C2C1
InChI
InChI=1/C33H24N6O13S4.4Na/c1-18-12-20(35-34-19-2-5-22(40)6-3-19)4-9-29(18)37-39-30-10-11-31(26-15-23(53(41,42)43)7-8-25(26)30)38-36-21-13-27-28(32(14-21)55(47,48)49)16-24(54(44,45)46)17-33(27)56(50,51)52;;;;/h2-17,40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H24N6O13S4
Molecular Weight 927.96
AlogP -5.4
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 323.19
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 83733-25-9
NORMAN SUSDAT
CONTENTS