HEXASODIUM 2,2'-[VINYLENEBIS[(3-SULPHONATO-4,1-PHENYLENE)IMINO[6-[[3-(ACETYLAMINO)PROPYL]AMINO]-1,3,5-TRIAZINE-4,2-DIYL]IMINO]]BIS(BENZENE-1,4-DISULPHONATE)

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

Structure

InChI Key DONRROBZKDLYEZ-AATRIKPKSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC(=O)NCCCNc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCCNC(C)=O)nc(Nc5cc(ccc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)n4)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)nc(Nc6cc(ccc6[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1
InChI
InChI=1S/C42H46N14O20S6/c1-23(57)43-15-3-17-45-37-51-39(55-41(53-37)49-31-21-29(77(59,60)61)11-13-33(31)79(65,66)67)47-27-9-7-25(35(19-27)81(71,72)73)5-6-26-8-10-28(20-36(26)82(74,75)76)48-40-52-38(46-18-4-16-44-24(2)58)54-42(56-40)50-32-22-30(78(62,63)64)12-14-34(32)80(68,69)70/h5-14,19-22H,3-4,15-18H2,1-2H3,(H,43,57)(H,44,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H3,45,47,49,51,53,55)(H3,46,48,50,52,54,56)/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H46N14O20S6
Molecular Weight 1258.13
AlogP 0.77
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 20.0
Polar Surface Area 560.3
Heavy Atoms 82.0

Cross References

Resources Reference
CAS NUMBER 56190-26-2
NORMAN SUSDAT
CONTENTS