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Home > Other Heterocycles > 19869-65-9
19869-65-9 | 1-Azoniabicyclo[2.2.2]octane, 1-[3-(4-methylmorpholinium-4-yl)propyl]-3-(phenylmethyl)-, chloride (1:2)
CAS No: 19869-65-9 Catalog No: AG002BOG MDL No:
Product Description
Catalog Number:
AG002BOG
Chemical Name:
1-Azoniabicyclo[2.2.2]octane, 1-[3-(4-methylmorpholinium-4-yl)propyl]-3-(phenylmethyl)-, chloride (1:2)
CAS Number:
19869-65-9
Molecular Formula:
C22H36Cl2N2O
Molecular Weight:
415.4400
IUPAC Name:
4-[3-(3-benzyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-methylmorpholin-4-ium;dichloride
InChI:
InChI=1S/C22H36N2O.2ClH/c1-23(14-16-25-17-15-23)10-5-11-24-12-8-21(9-13-24)22(19-24)18-20-6-3-2-4-7-20;;/h2-4,6-7,21-22H,5,8-19H2,1H3;2*1H/q+2;;/p-2
InChI Key:
YOMDDGUROMEYOQ-UHFFFAOYSA-L
SMILES:
C[N+]1(CCC[N+]23CCC(CC2)C(C3)Cc2ccccc2)CCOCC1.[Cl-].[Cl-]
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.22g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
415.443g/mol
Monoisotopic Mass:
414.22g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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