PENTASODIUM BIS[5-[(4-AMINO-6-CHLORO-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 LHEVLMRYPUXYKU-UHFFFAOYSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Co+3].Nc1nc(Cl)nc(Nc2cc(cc3cc(c(N=Nc4cc(ccc4[O-])[N+]([O-])=O)c([O-])c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1.Nc5nc(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/C19H13ClN8O10S2/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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H13Cl1N8O10S2
Molecular Weight 611.99
AlogP 2.48
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 297.74
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 79817-88-2
NORMAN SUSDAT
CONTENTS