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124474-48-2 | Pyridinium, 2-[[(2-chlorophenyl)dithio]methyl]-4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-, chloride (1:1)
CAS No: 124474-48-2 Catalog No: AG000M1X MDL No:
Product Description
Catalog Number:
AG000M1X
Chemical Name:
Pyridinium, 2-[[(2-chlorophenyl)dithio]methyl]-4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-, chloride (1:1)
CAS Number:
124474-48-2
Molecular Formula:
C22H18Cl2F3N3OS2
Molecular Weight:
532.4290
IUPAC Name:
2-[2-[[(2-chlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole;chloride
InChI:
InChI=1S/C22H18ClF3N3OS2.ClH/c1-13-18(12-31-32-20-6-4-3-5-15(20)23)29(10-9-19(13)30-2)21-27-16-8-7-14(22(24,25)26)11-17(16)28-21;/h3-11H,12H2,1-2H3,(H,27,28);1H/q+1;/p-1
InChI Key:
HMKPDQUZPMPAJJ-UHFFFAOYSA-M
SMILES:
COc1cc[n+](c(c1C)CSSc1ccccc1Cl)c1nc2c([nH]1)cc(cc2)C(F)(F)F.[Cl-]
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
531.022g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
532.421g/mol
Monoisotopic Mass:
531.022g/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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