DISODIUM 4-[[2,4-DIHYDROXY-3-[(2-HYDROXY-4-NITROPHENYL)AZO]-5-[(4-NITROPHENYL)AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key OELVARRDNPTXHJ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC=3C=C(C=C4C=C(C=C(O)C34)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=C(N=NC5=CC=C(C=C5O)[N+](=O)[O-])C2O)C=C1
InChI
InChI=1/C28H18N8O14S2.2Na/c37-23-9-16(36(43)44)5-6-19(23)30-34-26-27(39)21(32-29-14-1-3-15(4-2-14)35(41)42)12-22(28(26)40)33-31-20-10-17(51(45,46)47)7-13-8-18(52(48,49)50)11-24(38)25(13)20;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H20N8O14S2
Molecular Weight 798.0
AlogP -0.04
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 355.76
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 93939-98-1
NORMAN SUSDAT
PubChem 25263067
CONTENTS