PENTASODIUM 4-HYDROXY-7-[[4-[2-(4-NITRO-2-SULPHONATOPHENYL)VINYL]-3-SULPHONATOPHENYL]AZO]-3-[[2-SULPHONATO-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key IKNXORXTGQVNPP-NLXKMSIJSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(C=CC2=CC=C(N=NC=3C=CC=4C(C3)=CC(=C(N=NC5=CC=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C=C5S(=O)(=O)[O-])C4O)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C36H25N7O18S5.5Na/c44-36-29-13-8-24(38-40-25-5-3-20(31(17-25)63(50,51)52)1-2-21-4-10-27(43(45)46)19-32(21)64(53,54)55)15-22(29)16-34(66(59,60)61)35(36)42-41-30-14-9-26(18-33(30)65(56,57)58)39-37-23-6-11-28(12-7-23)62(47,48)49;;;;;/h1-19,44H,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H26N7O18S5
Molecular Weight 1112.9
AlogP -8.88
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 423.53
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 94713-29-8
NORMAN SUSDAT
PubChem 135854044
CONTENTS