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100627-92-7 | Pyridinium, 4-[(4-nitrophenyl)methyl]-1-(2-oxo-2-phenylethyl)-, bromide (1:1)
CAS No: 100627-92-7 Catalog No: AG0002IQ MDL No:
Product Description
Catalog Number:
AG0002IQ
Chemical Name:
Pyridinium, 4-[(4-nitrophenyl)methyl]-1-(2-oxo-2-phenylethyl)-, bromide (1:1)
CAS Number:
100627-92-7
Molecular Formula:
C20H17BrN2O3
Molecular Weight:
413.2646
IUPAC Name:
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-phenylethanone;bromide
InChI:
InChI=1S/C20H17N2O3.BrH/c23-20(18-4-2-1-3-5-18)15-21-12-10-17(11-13-21)14-16-6-8-19(9-7-16)22(24)25;/h1-13H,14-15H2;1H/q+1;/p-1
InChI Key:
AQYPRORZGDPFKC-UHFFFAOYSA-M
SMILES:
O=C(c1ccccc1)C[n+]1ccc(cc1)Cc1ccc(cc1)[N+](=O)[O-].[Br-]
Properties
Complexity:
440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.042g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
413.271g/mol
Monoisotopic Mass:
412.042g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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