TETRASODIUM 5-[[2,4-DIHYDROXY-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-4-HYDROXY-3-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key YEYRLCHTGWGSQF-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=C(N=NC4=CC(=CC5=CC(=C(N=NC6=CC=C(C=C6)NC7=CC=C(C=C7S(=O)(=O)[O-])[N+](=O)[O-])C(O)=C45)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=CC3O)C=C2)C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C40H28N10O19S4.4Na/c51-33-19-34(52)31(18-30(33)45-43-23-5-1-21(2-6-23)41-28-11-9-25(49(54)55)15-35(28)71(61,62)63)46-47-32-17-27(70(58,59)60)13-20-14-37(73(67,68)69)39(40(53)38(20)32)48-44-24-7-3-22(4-8-24)42-29-12-10-26(50(56)57)16-36(29)72(64,65)66;;;;/h1-19,41-42,51-53H,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H30N10O19S4
Molecular Weight 1167.97
AlogP -4.73
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 16.0
Polar Surface Area 473.99
Heavy Atoms 77.0

Cross References

Resources Reference
CAS NUMBER 70210-34-3
NORMAN SUSDAT
PubChem 16130949
CONTENTS