TETRASODIUM 4-AMINO-5-HYDROXY-6-[(1-SULPHONATO-2-NAPHTHYL)AZO]-3-[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key JTJYLXJWOIPCOC-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC=4C=CC=5C=CC=CC5C4S(=O)(=O)[O-])=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1
InChI
InChI=1/C28H23N5O16S5.4Na/c29-24-23-16(13-21(51(37,38)39)25(24)32-30-17-6-8-18(9-7-17)50(35,36)12-11-49-54(46,47)48)14-22(52(40,41)42)26(27(23)34)33-31-20-10-5-15-3-1-2-4-19(15)28(20)53(43,44)45;;;;/h1-10,13-14,34H,11-12,29H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H23N5O16S5
Molecular Weight 932.9
AlogP -9.2
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 367.86
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 84083-11-4
NORMAN SUSDAT
CONTENTS