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89321-41-5 | Quinolinium, 1-[(4-bromophenyl)methyl]-3-cyano-
CAS No: 89321-41-5 Catalog No: AG003ZU7 MDL No:
Product Description
Catalog Number:
AG003ZU7
Chemical Name:
Quinolinium, 1-[(4-bromophenyl)methyl]-3-cyano-
CAS Number:
89321-41-5
Molecular Formula:
C17H12BrN2+
Molecular Weight:
324.1946
IUPAC Name:
1-[(4-bromophenyl)methyl]quinolin-1-ium-3-carbonitrile
InChI:
InChI=1S/C17H12BrN2/c18-16-7-5-13(6-8-16)11-20-12-14(10-19)9-15-3-1-2-4-17(15)20/h1-9,12H,11H2/q+1
InChI Key:
XUTCKSBUGUNBGO-UHFFFAOYSA-N
SMILES:
N#Cc1c[n+](Cc2ccc(cc2)Br)c2c(c1)cccc2
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.018g/mol
Formal Charge:
1
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
324.201g/mol
Monoisotopic Mass:
323.018g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
27.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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