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192698-95-6 | Isoquinolinium, 8-imino-2-methyl-5-oxo-4-phenyl-
CAS No: 192698-95-6 Catalog No: AG002G7L MDL No:
Product Description
Catalog Number:
AG002G7L
Chemical Name:
Isoquinolinium, 8-imino-2-methyl-5-oxo-4-phenyl-
CAS Number:
192698-95-6
Molecular Formula:
C16H13N2O+
Molecular Weight:
249.2872
IUPAC Name:
8-imino-2-methyl-4-phenylisoquinolin-2-ium-5-one
InChI:
InChI=1S/C16H13N2O/c1-18-9-12(11-5-3-2-4-6-11)16-13(10-18)14(17)7-8-15(16)19/h2-10,17H,1H3/q+1
InChI Key:
QUROXMKPXDUFAG-UHFFFAOYSA-N
SMILES:
C[n+]1cc2C(=N)C=CC(=O)c2c(c1)c1ccccc1
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.103g/mol
Formal Charge:
1
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.293g/mol
Monoisotopic Mass:
249.103g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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