HEXASODIUM 2,2'-[AZOXYBIS[(2-SULPHONATO-4,1-PHENYLENE)VINYLENE(3-SULPHONATO-4,1-PHENYLENE)]]BIS[-2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULPHONATE]

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

Structure

InChI Key YIQCYQNFCSFPCT-VAWYXSNFSA-O
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(cc1/C=C/c2ccc(cc2[S]([O-])(=O)=O)n3nc4cc(c5ccccc5c4n3)[S]([O-])(=O)=O)[N+](=O)[N-]c6ccc(C=Cc7ccc(cc7[S]([O-])(=O)=O)n8nc9cc(c%10ccccc%10c9n8)[S]([O-])(=O)=O)c(c6)[S]([O-])(=O)=O
InChI
InChI=1S/C48H32N8O19S6/c57-56(34-19-20-41(76(58,59)60)30(21-34)12-11-29-15-18-33(24-44(29)79(67,68)69)55-51-40-26-46(81(73,74)75)36-6-2-4-8-38(36)48(40)53-55)49-31-16-13-27(42(22-31)77(61,62)63)9-10-28-14-17-32(23-43(28)78(64,65)66)54-50-39-25-45(80(70,71)72)35-5-1-3-7-37(35)47(39)52-54/h1-26H,(H6-,49,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75)/p+1/b12-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H33N8O19S6
Molecular Weight 1217.02
AlogP 6.73
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 15.0
Polar Surface Area 423.07
Heavy Atoms 81.0

Cross References

Resources Reference
CAS NUMBER 66214-50-4
NORMAN SUSDAT
CONTENTS