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19748-68-6 | 1-Azoniabicyclo[2.2.2]octane, 1-[7-(1-methylpyrrolidinio)heptyl]-3-(phenylmethyl)-, bromide (1:2)
CAS No: 19748-68-6 Catalog No: AG002AUA MDL No:
Product Description
Catalog Number:
AG002AUA
Chemical Name:
1-Azoniabicyclo[2.2.2]octane, 1-[7-(1-methylpyrrolidinio)heptyl]-3-(phenylmethyl)-, bromide (1:2)
CAS Number:
19748-68-6
Molecular Formula:
C26H44Br2N2
Molecular Weight:
544.4490
IUPAC Name:
3-benzyl-1-[7-(1-methylpyrrolidin-1-ium-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane;dibromide
InChI:
InChI=1S/C26H44N2.2BrH/c1-27(17-10-11-18-27)16-8-3-2-4-9-19-28-20-14-25(15-21-28)26(23-28)22-24-12-6-5-7-13-24;;/h5-7,12-13,25-26H,2-4,8-11,14-23H2,1H3;2*1H/q+2;;/p-2
InChI Key:
JOBVHUJJKFSOGS-UHFFFAOYSA-L
SMILES:
C[N+]1(CCCCCCC[N+]23CCC(CC2)C(C3)Cc2ccccc2)CCCC1.[Br-].[Br-]
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
544.185g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
544.46g/mol
Monoisotopic Mass:
542.187g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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