TETRASODIUM 4-HYDROXY-5-[[4-[[[[5-HYDROXY-6-[(2-METHOXY-5-SULPHONATOPHENYL)AZO]-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-5-METHOXY-O-TOLYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key AKXPFNSOBXKUND-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC(=CC=C3OC)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC4=CC(=C(N=NC=5C=C(C=C6C=C(C=C(O)C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C4OC)C
InChI
InChI=1/C36H30N6O17S4.4Na/c1-17-8-26(31(59-3)16-25(17)39-41-28-14-22(61(49,50)51)10-19-11-23(62(52,53)54)15-29(43)33(19)28)38-36(45)37-20-4-6-24-18(9-20)12-32(63(55,56)57)34(35(24)44)42-40-27-13-21(60(46,47)48)5-7-30(27)58-2;;;;/h4-16,43-44H,1-3H3,(H2,37,38,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H30N6O17S4
Molecular Weight 1033.98
AlogP -7.58
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 381.78
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 94135-85-0
NORMAN SUSDAT
CONTENTS