DISODIUM 5-(ACETYLAMINO)-3-[(DIMETHYLPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key JWHXSGCFOVKBKJ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=CC(=C3C)C)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C
InChI
InChI=1/C20H19N3O8S2.2Na/c1-10-5-4-6-15(11(10)2)22-23-19-17(33(29,30)31)8-13-7-14(32(26,27)28)9-16(21-12(3)24)18(13)20(19)25;;/h4-9,25H,1-3H3,(H,21,24)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19N3O8S2
Molecular Weight 537.03
AlogP -3.14
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 191.94
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 12167-45-2
NORMAN SUSDAT
PubChem 135853492
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