DISODIUM 4-(BENZOYLAMINO)-6-[[4-[(ETHYL-1-NAPHTHYLAMINO)CARBONYL]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE

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

Structure

InChI Key DDIPYLMBBZZKGQ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC3=CC=C(C=C3)C(=O)N(C4=CC=CC=5C=CC=CC54)CC)=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC=CC6
InChI
InChI=1/C36H28N4O9S2.2Na/c1-2-40(29-14-8-12-22-9-6-7-13-26(22)29)36(43)24-15-17-25(18-16-24)38-39-33-31(51(47,48)49)21-27-30(50(44,45)46)20-19-28(32(27)34(33)41)37-35(42)23-10-4-3-5-11-23;;/h3-21,41H,2H2,1H3,(H,37,42)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H28N4O9S2
Molecular Weight 768.09
AlogP 0.09
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 212.25
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 6417-36-3
NORMAN SUSDAT
CONTENTS