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112981-32-5 | Pyridinium, 1-methyl-3-[(1-methyl-1-phenylethoxy)carbonyl]-, iodide
CAS No: 112981-32-5 Catalog No: AG0078HR MDL No:
Product Description
Catalog Number:
AG0078HR
Chemical Name:
Pyridinium, 1-methyl-3-[(1-methyl-1-phenylethoxy)carbonyl]-, iodide
CAS Number:
112981-32-5
Molecular Formula:
C16H18INO2
Molecular Weight:
383.2241
IUPAC Name:
2-phenylpropan-2-yl 1-methylpyridin-1-ium-3-carboxylate;iodide
InChI:
InChI=1S/C16H18NO2.HI/c1-16(2,14-9-5-4-6-10-14)19-15(18)13-8-7-11-17(3)12-13;/h4-12H,1-3H3;1H/q+1;/p-1
InChI Key:
WDUOGISUOJINCY-UHFFFAOYSA-M
SMILES:
C[n+]1cccc(c1)C(=O)OC(c1ccccc1)(C)C.[I-]
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
383.038g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
383.229g/mol
Monoisotopic Mass:
383.038g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
30.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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