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87577-76-2 | Pyridinium, 2-[[2-(1H-imidazol-4-yl)ethyl]thio]-1-methyl-, chloride
CAS No: 87577-76-2 Catalog No: AG008ESV MDL No:
Product Description
Catalog Number:
AG008ESV
Chemical Name:
Pyridinium, 2-[[2-(1H-imidazol-4-yl)ethyl]thio]-1-methyl-, chloride
CAS Number:
87577-76-2
Molecular Formula:
C11H14ClN3S
Molecular Weight:
255.7670
IUPAC Name:
2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1-methylpyridin-1-ium;chloride
InChI:
InChI=1S/C11H14N3S.ClH/c1-14-6-3-2-4-11(14)15-7-5-10-8-12-9-13-10;/h2-4,6,8-9H,5,7H2,1H3,(H,12,13);1H/q+1;/p-1
InChI Key:
ALRKOLJQFVYDAR-UHFFFAOYSA-M
SMILES:
C[n+]1ccccc1SCCc1c[nH]cn1.[Cl-]
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.06g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
255.764g/mol
Monoisotopic Mass:
255.06g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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