DISODIUM 4-AMINO-3-[[4-[5-[(2,4-DIAMINO-5-METHYLPHENYL)AZO]-1H-BENZIMIDAZOL-2-YL]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key CJVRPDGCCFVVGD-UHFFFAOYSA-L
Smiles [Na+].[Na+].[O-]S(=O)(=O)c7cc2cc(c(N=Nc1ccccc1)c(O)c2c(N)c7N=Nc3ccc(cc3)c4nc5ccc(cc5n4)N=Nc6cc(C)c(N)cc6N)S([O-])(=O)=O
InChI
InChI=1/C36H29N11O7S2.2Na/c1-18-13-27(25(38)17-24(18)37)45-44-23-11-12-26-28(16-23)41-36(40-26)19-7-9-22(10-8-19)43-46-33-29(55(49,50)51)14-20-15-30(56(52,53)54)34(35(48)31(20)32(33)39)47-42-21-5-3-2-4-6-21;;/h2-17,48H,37-39H2,1H3,(H,40,41)(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H29N11O7S2.2Na
Molecular Weight 835.13
AlogP 1.92
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 315.53
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 93803-36-2
NORMAN SUSDAT
CONTENTS