DISODIUM 5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(4-METHOXYPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key PWASJKRQGCLICA-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=2C=C(C(N=NC3=CC=C(OC)C=C3)=C(O)C2C(=C1)NC=4N=C(Cl)N=C(Cl)N4)S(=O)(=O)[O-]
InChI
InChI=1/C20H14Cl2N6O8S2.2Na/c1-36-11-4-2-10(3-5-11)27-28-16-14(38(33,34)35)7-9-6-12(37(30,31)32)8-13(15(9)17(16)29)23-20-25-18(21)24-19(22)26-20;;/h2-8,29H,1H3,(H,30,31,32)(H,33,34,35)(H,23,24,25,26);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14Cl2N6O8S2
Molecular Weight 643.93
AlogP -2.85
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 222.51
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 74432-27-2
NORMAN SUSDAT
CONTENTS