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84216-76-2 | 4-(4-Methylphenyl)-1-[(4-methylphenyl)methyl]-2-phenyl-5,6,7,8-tetrahydroquinolin-1-ium trifluoromethanesulfonate
CAS No: 84216-76-2 Catalog No: AG01EXN5 MDL No:
Product Description
Catalog Number:
AG01EXN5
Chemical Name:
4-(4-Methylphenyl)-1-[(4-methylphenyl)methyl]-2-phenyl-5,6,7,8-tetrahydroquinolin-1-ium trifluoromethanesulfonate
CAS Number:
84216-76-2
Molecular Formula:
C31H30F3NO3S
Molecular Weight:
553.6350
IUPAC Name:
4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2-phenyl-5,6,7,8-tetrahydroquinolin-1-ium;trifluoromethanesulfonate
InChI:
InChI=1S/C30H30N.CHF3O3S/c1-22-12-16-24(17-13-22)21-31-29-11-7-6-10-27(29)28(25-18-14-23(2)15-19-25)20-30(31)26-8-4-3-5-9-26;2-1(3,4)8(5,6)7/h3-5,8-9,12-20H,6-7,10-11,21H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChI Key:
JRWMKFRIXASIJW-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)C(F)(F)F.Cc1ccc(cc1)C[n+]1c(cc(c2c1CCCC2)c1ccc(cc1)C)c1ccccc1
Properties
Complexity:
679
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
553.19g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
553.64g/mol
Monoisotopic Mass:
553.19g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
69.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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