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Home > Fluorides > 124474-51-7
124474-51-7 | Pyridinium, 2-[(ethyldithio)methyl]-4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-, chloride (1:1)
CAS No: 124474-51-7 Catalog No: AG000M1W MDL No:
Product Description
Catalog Number:
AG000M1W
Chemical Name:
Pyridinium, 2-[(ethyldithio)methyl]-4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-, chloride (1:1)
CAS Number:
124474-51-7
Molecular Formula:
C18H19ClF3N3OS2
Molecular Weight:
449.9412
IUPAC Name:
2-[2-[(ethyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole;chloride
InChI:
InChI=1S/C18H19F3N3OS2.ClH/c1-4-26-27-10-15-11(2)16(25-3)7-8-24(15)17-22-13-6-5-12(18(19,20)21)9-14(13)23-17;/h5-9H,4,10H2,1-3H3,(H,22,23);1H/q+1;/p-1
InChI Key:
STXIVTPMKRRBSN-UHFFFAOYSA-M
SMILES:
CCSSCc1c(C)c(OC)cc[n+]1c1nc2c([nH]1)cc(cc2)C(F)(F)F.[Cl-]
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449.061g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
449.935g/mol
Monoisotopic Mass:
449.061g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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