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125850-75-1 | Benzenemethanaminium, 4-benzoyl-N,N-dimethyl-N-[2-[(1-oxo-2-propen-1-yl)oxy]ethyl]-, bromide (1:1)
CAS No: 125850-75-1 Catalog No: AG000OUE MDL No:
Product Description
Catalog Number:
AG000OUE
Chemical Name:
Benzenemethanaminium, 4-benzoyl-N,N-dimethyl-N-[2-[(1-oxo-2-propen-1-yl)oxy]ethyl]-, bromide (1:1)
CAS Number:
125850-75-1
Molecular Formula:
C21H24BrNO3
Molecular Weight:
418.3242
IUPAC Name:
(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;bromide
InChI:
InChI=1S/C21H24NO3.BrH/c1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18;/h4-13H,1,14-16H2,2-3H3;1H/q+1;/p-1
InChI Key:
JKXUAKAQFISCCT-UHFFFAOYSA-M
SMILES:
C=CC(=O)OCC[N+](Cc1ccc(cc1)C(=O)c1ccccc1)(C)C.[Br-]
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
417.094g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
418.331g/mol
Monoisotopic Mass:
417.094g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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