AMMONIUM SODIUM 7-[[[[4-ACETAMIDOPHENYL]AMINO]CARBONYL]AMINO]-3-[[4-[(2,4-DICHLORO-6-SULPHONATOPHENYL)AZO]-M-TOLYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key OWANUXJUUZYQHN-UHFFFAOYSA-M
Smiles [Na+].O=C(NC1=CC=C(C=C1)NC(=O)C)NC=2C=CC=3C(C2)=CC(=C(N=NC4=CC=C(N=NC=5C(Cl)=CC(Cl)=CC5S(=O)(=O)[O-])C(=C4)C)C3O)S(=O)(=O)[O-].[NH4+]
InChI
InChI=1/C32H25Cl2N7O9S2.H3N.Na/c1-16-11-23(8-10-26(16)39-40-29-25(34)14-19(33)15-28(29)52(48,49)50)38-41-30-27(51(45,46)47)13-18-12-22(7-9-24(18)31(30)43)37-32(44)36-21-5-3-20(4-6-21)35-17(2)42;;/h3-15,43H,1-2H3,(H,35,42)(H2,36,37,44)(H,45,46,47)(H,48,49,50);1H3;/q;;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H25Cl2N7O9S2
Molecular Weight 824.06
AlogP 5.71
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 289.96
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 84100-87-8
NORMAN SUSDAT
PubChem 3019698
CONTENTS