TRISODIUM 4-AMINO-3-[[4'-[(2,4-DIAMINOPHENYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10890313

Structure

InChI Key CGYNYPLWYJDIFI-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(C=C4C)C=5C=CC(N=NC6=CC=C(N)C=C6N)=C(C5)C)C3N)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C36H31N9O10S3.3Na/c1-18-13-20(3-10-27(18)41-43-29-12-5-23(37)17-26(29)38)21-4-11-28(19(2)14-21)42-44-34-30(57(50,51)52)15-22-16-31(58(53,54)55)35(36(46)32(22)33(34)39)45-40-24-6-8-25(9-7-24)56(47,48)49;;;/h3-17,46H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H31N9O10S3
Molecular Weight 911.08
AlogP -1.74
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 344.05
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 72906-45-7
NORMAN SUSDAT
PubChem 135853748
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