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201216-39-9 | Piperidine, 4-phenyl-1-(4-phenylbutyl)-, (2Z)-2-butenedioate (1:1)
CAS No: 201216-39-9 Catalog No: AG002D9M MDL No:
Product Description
Catalog Number:
AG002D9M
Chemical Name:
Piperidine, 4-phenyl-1-(4-phenylbutyl)-, (2Z)-2-butenedioate (1:1)
CAS Number:
201216-39-9
Molecular Formula:
C25H31NO4
Molecular Weight:
409.5179
IUPAC Name:
(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
InChI:
InChI=1S/C21H27N.C4H4O4/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20;5-3(6)1-2-4(7)8/h1-6,9-10,12-13,21H,7-8,11,14-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI Key:
OASPNIMFGJVLES-BTJKTKAUSA-N
SMILES:
c1ccc(cc1)CCCCN1CCC(CC1)c1ccccc1.OC(=O)/C=C\C(=O)O
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
409.225g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
409.526g/mol
Monoisotopic Mass:
409.225g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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