HEXASODIUM 2,2'-[VINYLENEBIS[(3-SULPHONATO-4,1-PHENYLENE)IMINO(6-PHENOXY-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 Free-form

Structure

InChI Key OPRWRFBSPWVUMA-UHFFFAOYSA-H
Smiles [Na]OS(=O)(=O)c1ccc(c(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6cc(ccc6S(=O)(=O)O[Na])S(=O)(=O)O[Na])nc(Oc7ccccc7)n5)cc4S(=O)(=O)O[Na])c(c3)S(=O)(=O)O[Na])nc(Oc8ccccc8)n2)c1)S(=O)(=O)O[Na]
InChI
InChI=1/C44H34N10O20S6.6Na/c55-75(56,57)31-17-19-35(77(61,62)63)33(23-31)47-41-49-39(51-43(53-41)73-29-7-3-1-4-8-29)45-27-15-13-25(37(21-27)79(67,68)69)11-12-26-14-16-28(22-38(26)80(70,71)72)46-40-50-42(54-44(52-40)74-30-9-5-2-6-10-30)48-34-24-32(76(58,59)60)18-20-36(34)78(64,65)66;;;;;;/h1-24H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;;;/q;6*+1/p-6/rC44H28N10Na6O20S6/c55-75-81(61,62)31-17-19-35(83(65,66)77-57)33(23-31)47-41-49-39(51-43(53-41)73-29-7-3-1-4-8-29)45-27-15-13-25(37(21-27)85(69,70)79-59)11-12-26-14-16-28(22-38(26)86(71,72)80-60)46-40-50-42(54-44(52-40)74-30-9-5-2-6-10-30)48-34-24-32(82(63,64)76-56)18-20-36(34)84(67,68)78-58/h1-24H,(H2,45,47,49,51,53)(H2,46,48,50,52,54)

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H34N10O20S6.6Na
Molecular Weight 1345.92
AlogP 1.21
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 22.0
Polar Surface Area 417.06
Heavy Atoms 86.0

Cross References

Resources Reference
CAS NUMBER 41267-43-0
NORMAN SUSDAT
CONTENTS