TRISODIUM 5-(ACETYLAMINO)-4-HYDROXY-3-[[4-[[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]CARBONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key SHYRGBKFDOFNBB-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC1=CC(=CC=C1OC)S(=O)(=O)CCOS(=O)(=O)[O-])C2=CC=C(N=NC=3C(O)=C4C(C=C(C=C4NC(=O)C)S(=O)(=O)[O-])=CC3S(=O)(=O)[O-])C=C2
InChI
InChI=1/C28H26N4O16S4.3Na/c1-15(33)29-22-14-20(50(38,39)40)11-17-12-24(51(41,42)43)26(27(34)25(17)22)32-31-18-5-3-16(4-6-18)28(35)30-21-13-19(7-8-23(21)47-2)49(36,37)10-9-48-52(44,45)46;;;/h3-8,11-14,34H,9-10H2,1-2H3,(H,29,33)(H,30,35)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26N4O16S4
Molecular Weight 867.97
AlogP -7.24
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 330.84
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 84083-10-3
NORMAN SUSDAT
PubChem 135730187
CONTENTS