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26535-86-4 | Pyridinium, 4-(ethoxycarbonyl)-1-(2-oxo-2-phenylethyl)-, bromide (1:1)
CAS No: 26535-86-4 Catalog No: AG002TLU MDL No:
Product Description
Catalog Number:
AG002TLU
Chemical Name:
Pyridinium, 4-(ethoxycarbonyl)-1-(2-oxo-2-phenylethyl)-, bromide (1:1)
CAS Number:
26535-86-4
Molecular Formula:
C16H16BrNO3
Molecular Weight:
350.2071
IUPAC Name:
ethyl 1-phenacylpyridin-1-ium-4-carboxylate;bromide
InChI:
InChI=1S/C16H16NO3.BrH/c1-2-20-16(19)14-8-10-17(11-9-14)12-15(18)13-6-4-3-5-7-13;/h3-11H,2,12H2,1H3;1H/q+1;/p-1
InChI Key:
XDMNODRKGVFSPZ-UHFFFAOYSA-M
SMILES:
CCOC(=O)c1cc[n+](cc1)CC(=O)c1ccccc1.[Br-]
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.031g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
350.212g/mol
Monoisotopic Mass:
349.031g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
47.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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