AMMONIUM SODIUM 8-[(4-AMINO-3-METHOXYPHENYL)AZO]-6-ETHOXY-5-[(2-HYDROXY-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key INBALHVLESCXMV-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C1=CC=C2C(N=NC3=C(OCC)C=C(N=NC4=CC=C(N)C(OC)=C4)C5=CC(=CC=C35)S(=O)(=O)[O-])=C(O)C=CC2=C1.[NH4+]
InChI
InChI=1/C29H25N5O9S2.H3N.Na/c1-3-43-27-15-24(32-31-17-5-10-23(30)26(13-17)42-2)22-14-19(45(39,40)41)7-9-21(22)29(27)34-33-28-20-8-6-18(44(36,37)38)12-16(20)4-11-25(28)35;;/h4-15,35H,3,30H2,1-2H3,(H,36,37,38)(H,39,40,41);1H3;/q;;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H25N5O9S2
Molecular Weight 690.12
AlogP 3.55
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 260.72
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 83950-07-6
NORMAN SUSDAT
PubChem 135570896
CONTENTS