POLY(OXY-1,2-ETHANEDIYL), ?,?,?,?-[[(2-SULFOPHENYL)METHYLIUMYLIDENE]BIS(4,1-PHENYLENENITRILODI-2,1-ETHANEDIYL)]TETRAKIS[?-HYDROXY-, CHLORIDE, SODIUM SALT (1:1:1)

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key JIOQCEKQCHDLTP-UHFFFAOYSA-N
Smiles [Na+].[Cl-].OCCOCCN(CCOCCO)c1ccc(cc1)[C+](c2cccc(c2)N(CCOCCO)CCOCCO)c3cccc(c3)[S]([O-])(=O)=O
InChI
InChI=1S/C35H50N2O11S/c38-15-23-45-19-11-36(12-20-46-24-16-39)32-9-7-29(8-10-32)35(31-4-2-6-34(28-31)49(42,43)44)30-3-1-5-33(27-30)37(13-21-47-25-17-40)14-22-48-26-18-41/h1-10,27-28,35,38-41H,11-26H2,(H,42,43,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H50N2O11S1
Molecular Weight 706.31
AlogP 1.76
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 26.0
Polar Surface Area 178.69
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 9079-33-8
NORMAN SUSDAT
CONTENTS