HEXASODIUM 2,2'-[VINYLENEBIS[(3-SULPHONATO-4,1-PHENYLENE)IMINO[6-[(3-AMINO-3-OXOPROPYL)(2-HYDROXYETHYL)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 DFOOFEADZULDJZ-OWOJBTEDSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].NC(=O)CCN(CCO)c1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(ccc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)nc(n4)N(CCO)CCC(N)=O)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/C42H46N14O22S6/c43-35(59)11-13-55(15-17-57)41-51-37(49-39(53-41)47-29-21-27(79(61,62)63)7-9-31(29)81(67,68)69)45-25-5-3-23(33(19-25)83(73,74)75)1-2-24-4-6-26(20-34(24)84(76,77)78)46-38-50-40(54-42(52-38)56(16-18-58)14-12-36(44)60)48-30-22-28(80(64,65)66)8-10-32(30)82(70,71)72/h1-10,19-22,57-58H,11-18H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H46N14O22S6
Molecular Weight 1290.12
AlogP -0.18
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 16.0
Number of Rotational Bond 24.0
Polar Surface Area 599.7
Heavy Atoms 84.0

Cross References

Resources Reference
CAS NUMBER 67906-33-6
NORMAN SUSDAT
CONTENTS