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307952-95-0 | Pyridinium, 1-hexyl-2-[2-[4-(methylthio)phenyl]ethenyl]-, iodide (1:1)
CAS No: 307952-95-0 Catalog No: AG0031AA MDL No:
Product Description
Catalog Number:
AG0031AA
Chemical Name:
Pyridinium, 1-hexyl-2-[2-[4-(methylthio)phenyl]ethenyl]-, iodide (1:1)
CAS Number:
307952-95-0
Molecular Formula:
C20H26INS
Molecular Weight:
439.3966
IUPAC Name:
1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium;iodide
InChI:
InChI=1S/C20H26NS.HI/c1-3-4-5-7-16-21-17-8-6-9-19(21)13-10-18-11-14-20(22-2)15-12-18;/h6,8-15,17H,3-5,7,16H2,1-2H3;1H/q+1;/p-1
InChI Key:
RKCWHNGKCCRWJI-UHFFFAOYSA-M
SMILES:
CCCCCC[n+]1ccccc1C=Cc1ccc(cc1)SC.[I-]
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
439.083g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
439.399g/mol
Monoisotopic Mass:
439.083g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
29.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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