TETRASODIUM 5-[[4-[[2,6-DIAMINO-3-[[8-HYDROXY-3,6-DISULPHONATO-7-[(4-SULPHONATO-1-NAPHTHYL)AZO]-2-NAPHTHYL]AZO]-5-TOLYL]AZO][1,1-BIPHENYL]-4-YL]AZO]SALICYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key ISOFTHCWXANWGO-AICJETOVSA-N
Smiles [Na+].[Na+].[Na+].[Na+].Cc1cc(N=Nc2cc3C(=O)C(=N/Nc4ccc(c5ccccc45)[S]([O-])(=O)=O)/C(=Cc3cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(N)c(N=Nc6ccc(cc6)c7ccc(NN=C8C=CC(=O)C(=C8)C([O-])=O)cc7)c1N
InChI
InChI=1S/C46H34N10O13S3/c1-23-18-36(42(48)44(41(23)47)56-50-28-12-8-25(9-13-28)24-6-10-27(11-7-24)49-51-29-14-16-37(57)33(21-29)46(59)60)54-53-35-22-32-26(19-39(35)71(64,65)66)20-40(72(67,68)69)43(45(32)58)55-52-34-15-17-38(70(61,62)63)31-5-3-2-4-30(31)34/h2-22,29,43H,47-48H2,1H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b51-49+,54-53?,55-52+,56-50?

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H34N10O13S3
Molecular Weight 1030.15
AlogP 9.48
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 385.47
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 2429-81-4
NORMAN SUSDAT
CONTENTS