DISODIUM 6-[[2,6-DIHYDROXY-3-[(2-HYDROXY-3-NITRO-5-SULPHONATOPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key HKNXIPSDRJZBDM-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C=C(N=NC=4C(O)=CC=C(N=NC=5C=C(C=C(C5O)[N+](=O)[O-])S(=O)(=O)[O-])C4O)C=CC3=CC2S(=O)(=O)[O-])C=C1
InChI
InChI=1/C28H18N8O14S2.2Na/c37-22-8-7-19(31-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44)28(40)24(22)33-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-29-14-3-5-16(6-4-14)35(41)42;;/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 93940-00-2
NORMAN SUSDAT
PubChem 25263069
CONTENTS