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7530-51-0 | (1r,5s)-3-[(10,11-dihydro-5h-dibenzo[a,d][7]annulen-5-ylcarbonyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
CAS No: 7530-51-0 Catalog No: AG005CB4 MDL No:
Product Description
Catalog Number:
AG005CB4
Chemical Name:
(1r,5s)-3-[(10,11-dihydro-5h-dibenzo[a,d][7]annulen-5-ylcarbonyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
CAS Number:
7530-51-0
Molecular Formula:
C25H30BrNO2
Molecular Weight:
456.4152
IUPAC Name:
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate;bromide
InChI:
InChI=1S/C25H30NO2.BrH/c1-26(2)19-13-14-20(26)16-21(15-19)28-25(27)24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24;/h3-10,19-21,24H,11-16H2,1-2H3;1H/q+1;/p-1/t19-,20+,21?;
InChI Key:
URLXOCWNHYGQAO-ILOBMFFHSA-M
SMILES:
O=C(C1c2ccccc2CCc2c1cccc2)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[Br-]
Properties
Complexity:
547
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
455.146g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
456.424g/mol
Monoisotopic Mass:
455.146g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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