TRISODIUM 5-[[2,4-DIHYDROXY-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-METHOXYPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key WDSBRGYEJSCXJS-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=C(N=NC4=CC(=CC5=CC(=C(N=NC6=CC=C(OC)C=C6)C(O)=C45)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=CC3O)C=C2)C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C35H26N8O15S3.3Na/c1-58-23-9-6-21(7-10-23)38-42-34-32(61(55,56)57)13-18-12-24(59(49,50)51)15-28(33(18)35(34)46)41-40-27-16-26(29(44)17-30(27)45)39-37-20-4-2-19(3-5-20)36-25-11-8-22(43(47)48)14-31(25)60(52,53)54;;;/h2-17,36,44-46H,1H3,(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H27N8O15S3
Molecular Weight 960.01
AlogP -2.28
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 370.85
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 94135-86-1
NORMAN SUSDAT
PubChem 135854087
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