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127812-36-6 | 3,3'-Biisoquinoline, 1,1'-bis(bromomethyl)-, 2,2'-dioxide
CAS No: 127812-36-6 Catalog No: AG000XFN MDL No:
Product Description
Catalog Number:
AG000XFN
Chemical Name:
3,3'-Biisoquinoline, 1,1'-bis(bromomethyl)-, 2,2'-dioxide
CAS Number:
127812-36-6
Molecular Formula:
C20H14Br2N2O2
Molecular Weight:
474.1454
IUPAC Name:
1-(bromomethyl)-3-[1-(bromomethyl)-2-oxidoisoquinolin-3-ylidene]isoquinolin-2-ium 2-oxide
InChI:
InChI=1S/C20H14Br2N2O2/c21-11-19-15-7-3-1-5-13(15)9-17(23(19)25)18-10-14-6-2-4-8-16(14)20(12-22)24(18)26/h1-10H,11-12H2
InChI Key:
CBFRXGYBNYOOIU-UHFFFAOYSA-N
SMILES:
BrCc1c2ccccc2cc([n+]1[O-])c1cc2ccccc2c([n+]1[O-])CBr
Properties
Complexity:
908
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
473.94g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
474.152g/mol
Monoisotopic Mass:
471.942g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.6
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