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77148-68-6 | Pyridinium, 1-methyl-2-[[(4-nitrophenyl)methyl]thio]-, bromide
CAS No: 77148-68-6 Catalog No: AG005DUP MDL No:
Product Description
Catalog Number:
AG005DUP
Chemical Name:
Pyridinium, 1-methyl-2-[[(4-nitrophenyl)methyl]thio]-, bromide
CAS Number:
77148-68-6
Molecular Formula:
C13H13BrN2O2S
Molecular Weight:
341.2235
IUPAC Name:
1-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridin-1-ium;bromide
InChI:
InChI=1S/C13H13N2O2S.BrH/c1-14-9-3-2-4-13(14)18-10-11-5-7-12(8-6-11)15(16)17;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChI Key:
YALZBSXNELVYEI-UHFFFAOYSA-M
SMILES:
C[n+]1ccccc1SCc1ccc(cc1)[N+](=O)[O-].[Br-]
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.988g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
341.223g/mol
Monoisotopic Mass:
339.988g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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