PENTASODIUM 5-[[6-AMINO-1-HYDROXY-3-SULPHONATO-5-[(3-SULPHONATOPHENYL)AZO]-2-NAPHTHYL]AZO]-6-METHOXY-8-[[7-SULPHONATO-4-[(3-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key VOBGHAVLAYSSBT-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC=3C=C(OC)C(N=NC=4C(O)=C5C=CC(N)=C(N=NC6=CC=CC(=C6)S(=O)(=O)[O-])C5=CC4S(=O)(=O)[O-])=C7C=CC(=CC37)S(=O)(=O)[O-])C=8C=C(C=CC28)S(=O)(=O)[O-])C1
InChI
InChI=1/C43H31N9O17S5.5Na/c1-69-38-21-37(49-48-36-15-14-35(28-10-8-26(18-31(28)36)72(60,61)62)47-45-22-4-2-6-24(16-22)70(54,55)56)32-19-27(73(63,64)65)9-11-29(32)41(38)51-52-42-39(74(66,67)68)20-33-30(43(42)53)12-13-34(44)40(33)50-46-23-5-3-7-25(17-23)71(57,58)59;;;;;/h2-21,53H,44H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H31N9O17S5
Molecular Weight 1214.95
AlogP -6.64
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 440.36
Heavy Atoms 79.0

Cross References

Resources Reference
CAS NUMBER 71767-19-6
NORMAN SUSDAT
CONTENTS