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124474-53-9 | Pyridinium, 2-[[(2-aminoethyl)dithio]methyl]-4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-, chloride (1:1)
CAS No: 124474-53-9 Catalog No: AG000M1V MDL No:
Product Description
Catalog Number:
AG000M1V
Chemical Name:
Pyridinium, 2-[[(2-aminoethyl)dithio]methyl]-4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-, chloride (1:1)
CAS Number:
124474-53-9
Molecular Formula:
C18H20ClF3N4OS2
Molecular Weight:
464.9558
IUPAC Name:
2-[[4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]methyldisulfanyl]ethanamine;chloride
InChI:
InChI=1S/C18H20F3N4OS2.ClH/c1-11-15(10-28-27-8-6-22)25(7-5-16(11)26-2)17-23-13-4-3-12(18(19,20)21)9-14(13)24-17;/h3-5,7,9H,6,8,10,22H2,1-2H3,(H,23,24);1H/q+1;/p-1
InChI Key:
IVZUGQCSWWFWHM-UHFFFAOYSA-M
SMILES:
NCCSSCc1c(C)c(OC)cc[n+]1c1nc2c([nH]1)cc(cc2)C(F)(F)F.[Cl-]
Properties
Complexity:
502
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
464.072g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
464.95g/mol
Monoisotopic Mass:
464.072g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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