DISODIUM 7-ACETAMIDO-4-HYDROXY-3-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key ZHWGTFYFZCBLSP-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=CC(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])C2O)S(=O)(=O)[O-])C
InChI
InChI=1/C20H19N3O11S3.2Na/c1-12(24)21-14-5-6-17-13(9-14)10-18(36(28,29)30)19(20(17)25)23-22-15-3-2-4-16(11-15)35(26,27)8-7-34-37(31,32)33;;/h2-6,9-11,25H,7-8H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19N3O11S3
Molecular Weight 616.98
AlogP -4.41
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 235.31
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 84083-04-5
NORMAN SUSDAT
PubChem 135730199
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