TRISODIUM 4-AMINO-3-[[4-[(4-AMINO-2-HYDROXYPHENYL)AZO]PHENYL]AZO]-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key SYHSTTOURQZMDM-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(N=NC5=CC=C(N)C=C5O)C=C4)C3N)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C28H22N8O11S3.3Na/c29-15-1-10-20(21(37)13-15)34-31-16-2-4-17(5-3-16)32-35-26-22(49(42,43)44)11-14-12-23(50(45,46)47)27(28(38)24(14)25(26)30)36-33-18-6-8-19(9-7-18)48(39,40)41;;;/h1-13,37-38H,29-30H2,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22N8O11S3
Molecular Weight 808.0
AlogP -4.19
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 338.26
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 83968-71-2
NORMAN SUSDAT
CONTENTS