DISODIUM 7-(ACETYLAMINO)-4-HYDROXY-3-[[2-METHYL-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key AGXLHZIQAMAYBI-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3C)C2O)S(=O)(=O)[O-])C
InChI
InChI=1/C25H21N5O8S2.2Na/c1-14-11-19(28-27-17-3-7-20(8-4-17)39(33,34)35)6-10-22(14)29-30-24-23(40(36,37)38)13-16-12-18(26-15(2)31)5-9-21(16)25(24)32;;/h3-13,32H,1-2H3,(H,26,31)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H21N5O8S2
Molecular Weight 627.05
AlogP -1.04
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 216.66
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 94023-14-0
NORMAN SUSDAT
CONTENTS