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19653-53-3 | 1-Azoniabicyclo[2.2.2]octane,1-[3-(1-methylpyrrolidinio)propyl]-3-(phenylmethyl)-, iodide (1:2)
CAS No: 19653-53-3 Catalog No: AG0073TC MDL No:
Product Description
Catalog Number:
AG0073TC
Chemical Name:
1-Azoniabicyclo[2.2.2]octane,1-[3-(1-methylpyrrolidinio)propyl]-3-(phenylmethyl)-, iodide (1:2)
CAS Number:
19653-53-3
Molecular Formula:
C22H36I2N2
Molecular Weight:
582.3436
IUPAC Name:
3-benzyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane;diiodide
InChI:
InChI=1S/C22H36N2.2HI/c1-23(12-5-6-13-23)14-7-15-24-16-10-21(11-17-24)22(19-24)18-20-8-3-2-4-9-20;;/h2-4,8-9,21-22H,5-7,10-19H2,1H3;2*1H/q+2;;/p-2
InChI Key:
LIIKJTDKQPJHBO-UHFFFAOYSA-L
SMILES:
C[N+]1(CCC[N+]23CCC(CC2)C(C3)Cc2ccccc2)CCCC1.[I-].[I-]
Properties
Complexity:
398
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
582.097g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
582.353g/mol
Monoisotopic Mass:
582.097g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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