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87577-75-1 | Pyridinium, 2-[(1H-benzimidazol-2-ylmethyl)thio]-1-methyl-, chloride
CAS No: 87577-75-1 Catalog No: AG004R16 MDL No:
Product Description
Catalog Number:
AG004R16
Chemical Name:
Pyridinium, 2-[(1H-benzimidazol-2-ylmethyl)thio]-1-methyl-, chloride
CAS Number:
87577-75-1
Molecular Formula:
C14H14ClN3S
Molecular Weight:
291.7991
IUPAC Name:
2-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-1H-benzimidazole;chloride
InChI:
InChI=1S/C14H14N3S.ClH/c1-17-9-5-4-8-14(17)18-10-13-15-11-6-2-3-7-12(11)16-13;/h2-9H,10H2,1H3,(H,15,16);1H/q+1;/p-1
InChI Key:
BBYKYWAYKOMMNL-UHFFFAOYSA-M
SMILES:
C[n+]1ccccc1SCc1nc2c([nH]1)cccc2.[Cl-]
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.06g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
291.797g/mol
Monoisotopic Mass:
291.06g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
57.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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