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Home > Imidazoles > 87577-97-7
87577-97-7 | Pyridinium, 4-[(1H-imidazol-4-ylmethyl)thio]-1-methyl-, chloride
CAS No: 87577-97-7 Catalog No: AG004QZK MDL No:
Product Description
Catalog Number:
AG004QZK
Chemical Name:
Pyridinium, 4-[(1H-imidazol-4-ylmethyl)thio]-1-methyl-, chloride
CAS Number:
87577-97-7
Molecular Formula:
C10H12ClN3S
Molecular Weight:
241.7404
IUPAC Name:
4-(1H-imidazol-5-ylmethylsulfanyl)-1-methylpyridin-1-ium;chloride
InChI:
InChI=1S/C10H12N3S.ClH/c1-13-4-2-10(3-5-13)14-7-9-6-11-8-12-9;/h2-6,8H,7H2,1H3,(H,11,12);1H/q+1;/p-1
InChI Key:
DBDFKHHJACESNO-UHFFFAOYSA-M
SMILES:
C[n+]1ccc(cc1)SCc1nc[nH]c1.[Cl-]
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.044g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
241.737g/mol
Monoisotopic Mass:
241.044g/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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