2,2'-[VINYLENEBIS[(3-SULFO-4,1-PHENYLENE)IMINO[6-[BIS(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZINE-4,2-DIYL]IMINO]]BIS(BENZENE-1,4-DISULFONIC ACID)

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

Structure

InChI Key IWCYXDKDGNKCFU-OWOJBTEDSA-N
Smiles OCCN(CCO)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(ccc5S(O)(=O)=O)S(O)(=O)=O)nc(n4)N(CCO)CCO)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)nc(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)n1
InChI
InChI=1S/C40H44N12O22S6/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H44N12O22S6
Molecular Weight 1236.1
AlogP -2.05
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 22.0
Polar Surface Area 552.0
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 114456-70-1
NORMAN SUSDAT
PubChem 6441329
ChemSpider 4945511.0
CONTENTS