TETRASODIUM HYDROGEN BIS[5-[(4-CHLORO-6-METHOXY-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATO(4-)]COBALTATE(5-)

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

Structure

InChI Key PKXDKGFTSJAWST-UHFFFAOYSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Co+3].[H+].COc1nc(Cl)nc(Nc2cc(cc3cc(c(N=Nc4cc(ccc4[O-])[N+]([O-])=O)c([O-])c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1.COc5nc(Cl)nc(Nc6cc(cc7cc(c(N=Nc8cc(ccc8[O-])[N+]([O-])=O)c([O-])c67)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n5
InChI
InChI=1S/C20H14ClN7O11S2/c1-39-20-24-18(21)23-19(25-20)22-12-7-10(40(33,34)35)4-8-5-14(41(36,37)38)16(17(30)15(8)12)27-26-11-6-9(28(31)32)2-3-13(11)29/h2-7,29-30H,1H3,(H,33,34,35)(H,36,37,38)(H,22,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14Cl1N7O11S2
Molecular Weight 626.99
AlogP 3.08
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 280.22
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 68132-93-4
NORMAN SUSDAT
CONTENTS