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

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

Structure

InChI Key QVRFXMZQDWYBSU-UHFFFAOYSA-L
Smiles [Na+].[Na+].Nc4nc(Nc3cc(cc2cc(c(N=Nc1cc(ccc1O)[N+]([O-])=O)c(O)c23)S([O-])(=O)=O)S([O-])(=O)=O)nc(Cl)n4
InChI
InChI=1/C19H13ClN8O10S2.2Na/c20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29;;/h1-6,29-30H,(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H11ClN8Na2O10S2
Molecular Weight 655.95
AlogP -4.77
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 303.4
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 69723-86-0
NORMAN SUSDAT
CONTENTS