TRISODIUM 4-HYDROXY-3-[[2-METHOXY-5-METHYL-4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-6-[(3-SULPHONATOPHENYL)AMINO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key RZQIESOJYPKMNZ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC(OC)=C(N=NC2=C(O)C3=CC(=CC=C3C=C2S(=O)(=O)[O-])NC4=CC=CC(=C4)S(=O)(=O)[O-])C=C1C
InChI
InChI=1/C26H25N3O14S4.3Na/c1-15-10-21(22(42-2)14-23(15)44(31,32)9-8-43-47(39,40)41)28-29-25-24(46(36,37)38)11-16-6-7-18(13-20(16)26(25)30)27-17-4-3-5-19(12-17)45(33,34)35;;;/h3-7,10-14,27,30H,8-9H2,1-2H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H25N3O14S4
Molecular Weight 796.97
AlogP -6.2
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 281.18
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 25251-40-5
NORMAN SUSDAT
PubChem 3015336
CONTENTS