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29125-64-2 | 1-Azoniabicyclo[2.2.2]octane, 1-methyl-3-[(9H-xanthen-9-ylcarbonyl)oxy]-, bromide (1:1)
CAS No: 29125-64-2 Catalog No: AG002XEG MDL No:
Product Description
Catalog Number:
AG002XEG
Chemical Name:
1-Azoniabicyclo[2.2.2]octane, 1-methyl-3-[(9H-xanthen-9-ylcarbonyl)oxy]-, bromide (1:1)
CAS Number:
29125-64-2
Molecular Formula:
C22H24BrNO3
Molecular Weight:
430.3349
IUPAC Name:
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 9H-xanthene-9-carboxylate;bromide
InChI:
InChI=1S/C22H24NO3.BrH/c1-23-12-10-15(11-13-23)20(14-23)26-22(24)21-16-6-2-4-8-18(16)25-19-9-5-3-7-17(19)21;/h2-9,15,20-21H,10-14H2,1H3;1H/q+1;/p-1
InChI Key:
XCHZYDMXBSTVPA-UHFFFAOYSA-M
SMILES:
O=C(C1c2ccccc2Oc2c1cccc2)OC1C[N+]2(C)CCC1CC2.[Br-]
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
429.094g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
430.342g/mol
Monoisotopic Mass:
429.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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