PENTASODIUM 5-[[2,4-DIHYDROXY-5-[[4-(6-METHYLBENZOTHIAZOL-2-YL)-3-SULPHONATOPHENYL]AZO]PHENYL]AZO]-4-HYDROXY-3-[[3-SULPHONATO-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key NLKWMNQDZZJOEB-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C4C(N=NC5=CC(N=NC6=CC=C(C7=NC8=CC=C(C=C8S7)C)C(=C6)S(=O)(=O)[O-])=C(O)C=C5O)=CC(=CC4=CC3S(=O)(=O)[O-])S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])C=C1
InChI
InChI=1/C42H29N9O18S6.5Na/c1-20-2-10-28-35(12-20)70-42(43-28)27-9-5-23(15-36(27)73(61,62)63)45-48-30-18-31(34(53)19-33(30)52)49-50-32-17-26(72(58,59)60)13-21-14-38(75(67,68)69)40(41(54)39(21)32)51-46-24-6-11-29(37(16-24)74(64,65)66)47-44-22-3-7-25(8-4-22)71(55,56)57;;;;;/h2-19,52-54H,1H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H29N9O18S6
Molecular Weight 1248.91
AlogP -7.12
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 458.46
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 72152-65-9
NORMAN SUSDAT
CONTENTS