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73997-48-5 | 1-Azoniabicyclo[2.2.2]octane,1-[2-(4-nitrophenyl)ethyl]-, bromide (1:1)
CAS No: 73997-48-5 Catalog No: AG005IPW MDL No:
Product Description
Catalog Number:
AG005IPW
Chemical Name:
1-Azoniabicyclo[2.2.2]octane,1-[2-(4-nitrophenyl)ethyl]-, bromide (1:1)
CAS Number:
73997-48-5
Molecular Formula:
C15H21BrN2O2
Molecular Weight:
341.2434
IUPAC Name:
1-[2-(4-nitrophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane;bromide
InChI:
InChI=1S/C15H21N2O2.BrH/c18-16(19)15-3-1-13(2-4-15)5-9-17-10-6-14(7-11-17)8-12-17;/h1-4,14H,5-12H2;1H/q+1;/p-1
InChI Key:
UINQEHDNQXSCFU-UHFFFAOYSA-M
SMILES:
[O-][N+](=O)c1ccc(cc1)CC[N+]12CCC(CC1)CC2.[Br-]
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.079g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
341.249g/mol
Monoisotopic Mass:
340.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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