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18970-16-6 | 1,10-Phenanthrolinium, 1-[2-(4-methylphenyl)-2-oxoethyl]-, bromide (1:1)
CAS No: 18970-16-6 Catalog No: AG002DX4 MDL No:
Product Description
Catalog Number:
AG002DX4
Chemical Name:
1,10-Phenanthrolinium, 1-[2-(4-methylphenyl)-2-oxoethyl]-, bromide (1:1)
CAS Number:
18970-16-6
Molecular Formula:
C21H17BrN2O
Molecular Weight:
393.2765
IUPAC Name:
1-(4-methylphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;bromide
InChI:
InChI=1S/C21H17N2O.BrH/c1-15-6-8-16(9-7-15)19(24)14-23-13-3-5-18-11-10-17-4-2-12-22-20(17)21(18)23;/h2-13H,14H2,1H3;1H/q+1;/p-1
InChI Key:
GHRLDXIISAJHIB-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)C(=O)C[n+]1cccc2c1c1ncccc1cc2.[Br-]
Properties
Complexity:
443
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
392.052g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
393.284g/mol
Monoisotopic Mass:
392.052g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
33.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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