BENZENESULFONIC ACID, 2,2'-(1,2-ETHENEDIYL)BIS[5-[[4-[BIS(2-HYDROXYETHYL)AMINO]-6-[(4-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-, DIPOTASSIUM DISODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID8071196

Structure

InChI Key RPHSYODFTDVORM-UHFFFAOYSA-J
Smiles [Na+].[Na+].[K+].[K+].OCCN(CCO)c1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(Nc2ccc(/C=C/c3c(cc(Nc4nc(Nc5ccc(cc5)S(=O)(=O)[O-])nc(n4)N(CCO)CCO)cc3)S(=O)(=O)[O-])c(c2)S(=O)(=O)[O-])n1
InChI
InChI=1S/C40H44N12O16S4/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H44N12O16S4
Molecular Weight 1076.19
AlogP 0.61
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 22.0
Polar Surface Area 436.8
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 68155-70-4
NORMAN SUSDAT
PubChem 109667
ChemSpider 4942046.0
CONTENTS