TETRASODIUM 5-(ACETAMIDO)-3-[[4-[[4-[[8-(ACETAMIDO)-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]-5-METHOXY-O-TOLYL]AZO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key JQWSULBBHWHBEU-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(N=NC=4C=C(OC)C(N=NC=5C(O)=C6C(C=C(C=C6NC(=O)C)S(=O)(=O)[O-])=CC5S(=O)(=O)[O-])=CC4C)C=C3)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C
InChI
InChI=1/C38H32N8O17S4.4Na/c1-17-9-27(44-46-36-32(67(60,61)62)13-21-11-25(65(54,55)56)15-29(40-19(3)48)34(21)38(36)50)30(63-4)16-26(17)43-41-22-5-7-23(8-6-22)42-45-35-31(66(57,58)59)12-20-10-24(64(51,52)53)14-28(39-18(2)47)33(20)37(35)49;;;;/h5-16,49-50H,1-4H3,(H,39,47)(H,40,48)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H32N8O17S4
Molecular Weight 1088.0
AlogP -6.47
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 417.83
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 84560-10-1
NORMAN SUSDAT
CONTENTS