TETRASODIUM 5-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key OJEPZNISJOAMED-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC=5C=CC=CC5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C25H18ClN7O13S4.4Na/c26-23-29-24(27-13-5-7-14(8-6-13)47(35,36)37)31-25(30-23)28-17-11-15(48(38,39)40)9-12-10-19(50(44,45)46)21(22(34)20(12)17)33-32-16-3-1-2-4-18(16)49(41,42)43;;;;/h1-11,34H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,27,28,29,30,31);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18ClN7O13S4
Molecular Weight 874.88
AlogP -9.95
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 339.71
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 83270-37-5
NORMAN SUSDAT
PubChem 135755643
CONTENTS