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208182-94-9 | 1-Azoniabicyclo[2.2.2]octane, 1-[3-[2-[(hydroxyimino)methyl]-1-methyl-1H-imidazolium-3-yl]propyl]-3-oxo-, iodide (1:2)
CAS No: 208182-94-9 Catalog No: AG002JJH MDL No:
Product Description
Catalog Number:
AG002JJH
Chemical Name:
1-Azoniabicyclo[2.2.2]octane, 1-[3-[2-[(hydroxyimino)methyl]-1-methyl-1H-imidazolium-3-yl]propyl]-3-oxo-, iodide (1:2)
CAS Number:
208182-94-9
Molecular Formula:
C15H26I2N4O2
Molecular Weight:
548.2015
IUPAC Name:
1-[3-[2-(hydroxyiminomethyl)-3-methylimidazol-3-ium-1-yl]propyl]-1-azoniabicyclo[2.2.2]octan-3-one;diiodide
InChI:
InChI=1S/C15H23N4O2.2HI/c1-17-6-7-18(15(17)11-16-21)5-2-8-19-9-3-13(4-10-19)14(20)12-19;;/h6-7,11,13H,2-5,8-10,12H2,1H3;2*1H/q+1;;/p-1
InChI Key:
MWLDZDMXAASHSI-UHFFFAOYSA-M
SMILES:
ON=CC1N(CCC[N+]23CCC(CC2)C(=O)C3)C=C[NH+]1C.[I-].[I-]
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
545.999g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
546.192g/mol
Monoisotopic Mass:
545.999g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
58.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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