PENTASODIUM 2-[[8-AMINO-1-HYDROXY-3,6-DISULPHONATO-7-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE

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

Structure

InChI Key KUTFSISAXKZOFD-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC4=CC=C5C(C=CC=C5S(=O)(=O)[O-])=C4S(=O)(=O)[O-])C(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C1
InChI
InChI=1/C28H23N5O19S6.5Na/c29-24-23-14(11-21(55(40,41)42)25(24)32-30-15-3-1-4-16(13-15)53(35,36)10-9-52-58(49,50)51)12-22(56(43,44)45)26(27(23)34)33-31-19-8-7-17-18(28(19)57(46,47)48)5-2-6-20(17)54(37,38)39;;;;;/h1-8,11-13,34H,9-10,29H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H23N5O19S6
Molecular Weight 1034.84
AlogP -13.29
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 425.06
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 84000-68-0
NORMAN SUSDAT
CONTENTS