2,7-NAPHTHALENEDISULFONIC ACID, 5-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXY-3-[[4'-[(2-HYDROXY-3,6-DISULFO-1-NAPHTHALENYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-, TETRASODIUM SALT

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

Structure

InChI Key ZPPSKXJGHDUCJN-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC3=CC(=C(N=NC4=CC=C(C=C4OC)C5=CC=C(N=NC=6C(O)=C(C=C7C=C(C=CC76)S(=O)(=O)[O-])S(=O)(=O)[O-])C(OC)=C5)C(O)=C23)S(=O)(=O)[O-])S(=O)(=O)[O-])C=8C=CC=CC8
InChI
InChI=1/C44H34N8O17S4.4Na/c1-22-39(44(55)52(51-22)27-7-5-4-6-8-27)48-47-33-21-29(71(59,60)61)16-26-20-36(72(62,63)64)41(43(54)38(26)33)50-46-32-14-10-24(18-35(32)69-3)23-9-13-31(34(17-23)68-2)45-49-40-30-12-11-28(70(56,57)58)15-25(30)19-37(42(40)53)73(65,66)67;;;;/h4-21,39,53-54H,1-3H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H34N8O17S4
Molecular Weight 1162.02
AlogP -5.15
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 394.55
Heavy Atoms 77.0

Cross References

Resources Reference
CAS NUMBER 66214-47-9
NORMAN SUSDAT
CONTENTS