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Home > Other Heterocycles > 141676-99-5
141676-99-5 | 1,4-Diazabicyclo[2.2.2]octane, 1-oxide, hydrate (1:3)
CAS No: 141676-99-5 Catalog No: AG001GV4 MDL No:
Product Description
Catalog Number:
AG001GV4
Chemical Name:
1,4-Diazabicyclo[2.2.2]octane, 1-oxide, hydrate (1:3)
CAS Number:
141676-99-5
Molecular Formula:
C6H18N2O4
Molecular Weight:
182.2181
IUPAC Name:
1-oxido-4-aza-1-azoniabicyclo[2.2.2]octane;trihydrate
InChI:
InChI=1S/C6H12N2O.3H2O/c9-8-4-1-7(2-5-8)3-6-8;;;/h1-6H2;3*1H2
InChI Key:
GDPVKKGMVOFQRD-UHFFFAOYSA-N
SMILES:
[O-][N+]12CCN(CC1)CC2.O.O.O
Properties
Complexity:
105
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.127g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
182.22g/mol
Monoisotopic Mass:
182.127g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
24.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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