TRISODIUM 3-[[4-(ALLYLSULPHONYL)PHENYL]AZO]-4-AMINO-6-[[5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHONATOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key NYPSNPPQIZWIMX-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4)S(=O)(=O)CC=C)C3N)S(=O)(=O)[O-])NC=5N=C(Cl)N=C(Cl)N5
InChI
InChI=1/C28H21Cl2N9O12S4.3Na/c1-2-9-52(41,42)16-6-3-14(4-7-16)36-38-23-19(54(46,47)48)10-13-11-20(55(49,50)51)24(25(40)21(13)22(23)31)39-37-17-12-15(5-8-18(17)53(43,44)45)32-28-34-26(29)33-27(30)35-28;;;/h2-8,10-12,40H,1,9,31H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,32,33,34,35);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H21Cl2N9O12S4
Molecular Weight 938.9
AlogP -4.99
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 355.36
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 85586-77-2
NORMAN SUSDAT
PubChem 135755713
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