POTASSIUM SODIUM 6-(ACETYLAMINO)-3-[[2,5-DIMETHOXY-4-[[2-(SULPHONATOTHIO)ETHYL]SULPHONYL]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key DPSGNCQDSZOAKL-UHFFFAOYSA-L
Smiles [Na+].[K+].O=C(NC=1C=CC2=CC(=C(N=NC=3C=C(OC)C(=CC3OC)S(=O)(=O)CCSS(=O)(=O)[O-])C(O)=C2C1)S(=O)(=O)[O-])C
InChI
InChI=1/C22H23N3O12S4.K.Na/c1-12(26)23-14-5-4-13-8-20(40(30,31)32)21(22(27)15(13)9-14)25-24-16-10-18(37-3)19(11-17(16)36-2)39(28,29)7-6-38-41(33,34)35;;/h4-5,8-11,27H,6-7H2,1-3H3,(H,23,26)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N3O12S4
Molecular Weight 708.95
AlogP -3.68
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 244.54
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 94249-21-5
NORMAN SUSDAT
PubChem 3024173
CONTENTS