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124474-47-1 | Pyridinium, 2-[(hexyldithio)methyl]-4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-, chloride (1:1)
CAS No: 124474-47-1 Catalog No: AG000M1Y MDL No:
Product Description
Catalog Number:
AG000M1Y
Chemical Name:
Pyridinium, 2-[(hexyldithio)methyl]-4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-, chloride (1:1)
CAS Number:
124474-47-1
Molecular Formula:
C22H27ClF3N3OS2
Molecular Weight:
506.0475
IUPAC Name:
2-[2-[(hexyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole;chloride
InChI:
InChI=1S/C22H27F3N3OS2.ClH/c1-4-5-6-7-12-30-31-14-19-15(2)20(29-3)10-11-28(19)21-26-17-9-8-16(22(23,24)25)13-18(17)27-21;/h8-11,13H,4-7,12,14H2,1-3H3,(H,26,27);1H/q+1;/p-1
InChI Key:
HDJVOROQYVGKQY-UHFFFAOYSA-M
SMILES:
CCCCCCSSCc1c(C)c(OC)cc[n+]1c1nc2c([nH]1)cc(cc2)C(F)(F)F.[Cl-]
Properties
Complexity:
543
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
505.124g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
506.043g/mol
Monoisotopic Mass:
505.124g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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