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157654-67-6 | 4-Piperidinone, 3,5-bis[(4-methylphenyl)methylene]-, hydrochloride (1:1)
CAS No: 157654-67-6 Catalog No: AG001PLW MDL No:MFCD09753281
Product Description
Catalog Number:
AG001PLW
Chemical Name:
4-Piperidinone, 3,5-bis[(4-methylphenyl)methylene]-, hydrochloride (1:1)
CAS Number:
157654-67-6
Molecular Formula:
C21H22ClNO
Molecular Weight:
339.8585
MDL Number:
MFCD09753281
IUPAC Name:
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride
InChI:
InChI=1S/C21H21NO.ClH/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18;/h3-12,22H,13-14H2,1-2H3;1H/b19-11+,20-12+;
InChI Key:
ZOKZLTXPTLIWOJ-BYCVLTJGSA-N
SMILES:
O=C1C(=Cc2ccc(cc2)C)CNCC1=Cc1ccc(cc1)C.Cl
NSC Number:
632839
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
339.139g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
339.863g/mol
Monoisotopic Mass:
339.139g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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