5-[[4-[BIS[2-[(2-CHLOROETHYL)SULPHONYL]ETHYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, POTASSIUM SODIUM SALT

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

Structure

InChI Key JGUAJUOVBYNPMV-ULDVOPSXSA-N
Smiles [Na+].[Na+].[K+].[O-][S](=O)(=O)c1cc(Nc2nc(Cl)nc(n2)N(CC[S](=O)(=O)CCCl)CC[S](=O)(=O)CCCl)c3C(=O)/C(=N/Nc4ccccc4[S]([O-])(=O)=O)C(=Cc3c1)[S]([O-])(=O)=O
InChI
InChI=1S/C27H28Cl3N7O14S5/c28-5-9-52(39,40)11-7-37(8-12-53(41,42)10-6-29)27-33-25(30)32-26(34-27)31-19-15-17(54(43,44)45)13-16-14-21(56(49,50)51)23(24(38)22(16)19)36-35-18-3-1-2-4-20(18)55(46,47)48/h1-4,13-15,23H,5-12H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,31,32,33,34)/b36-35+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H28Cl3N7O14S5
Molecular Weight 938.94
AlogP 1.88
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 17.0
Polar Surface Area 330.35
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 85554-62-7
NORMAN SUSDAT
CONTENTS