DISODIUM 5-(BENZOYLAMINO)-3-[[3-[4-(TERT-BUTYL)PHENOXY]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key CJYQTRVFBDJIDD-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=CC(OC4=CC=C(C=C4)C(C)(C)C)=C3)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=5C=CC=CC5
InChI
InChI=1/C33H29N3O9S2.2Na/c1-33(2,3)22-12-14-24(15-13-22)45-25-11-7-10-23(18-25)35-36-30-28(47(42,43)44)17-21-16-26(46(39,40)41)19-27(29(21)31(30)37)34-32(38)20-8-5-4-6-9-20;;/h4-19,37H,1-3H3,(H,34,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H29N3O9S2
Molecular Weight 719.1
AlogP 0.36
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 201.17
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 84559-89-7
NORMAN SUSDAT
PubChem 3022997
CONTENTS