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202071-04-3 | Pyridinium, 4,4'-[1,6-hexanediylbis(thio)]bis[1-octadecyl-, diiodide (9CI)
CAS No: 202071-04-3 Catalog No: AG002818 MDL No:
Product Description
Catalog Number:
AG002818
Chemical Name:
Pyridinium, 4,4'-[1,6-hexanediylbis(thio)]bis[1-octadecyl-, diiodide (9CI)
CAS Number:
202071-04-3
Molecular Formula:
C52H94I2N2S2
Molecular Weight:
1065.2551
IUPAC Name:
1-octadecyl-4-[6-(1-octadecylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium;diiodide
InChI:
InChI=1S/C52H94N2S2.2HI/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-53-45-39-51(40-46-53)55-49-37-33-34-38-50-56-52-41-47-54(48-42-52)44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h39-42,45-48H,3-38,43-44,49-50H2,1-2H3;2*1H/q+2;;/p-2
InChI Key:
MLWXTQQHIGOMEH-UHFFFAOYSA-L
SMILES:
CCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)SCCCCCCSc1cc[n+](cc1)CCCCCCCCCCCCCCCCCC.[I-].[I-]
Properties
Complexity:
685
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1064.495g/mol
Formal Charge:
0
Heavy Atom Count:
58
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1065.267g/mol
Monoisotopic Mass:
1064.495g/mol
Rotatable Bond Count:
43
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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