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831219-64-8 | 2,5-Piperazinedione, 6-butyl-3-(mercaptomethyl)-1-(2-phenylethyl)-
CAS No: 831219-64-8 Catalog No: AG004WB0 MDL No:
Product Description
Catalog Number:
AG004WB0
Chemical Name:
2,5-Piperazinedione, 6-butyl-3-(mercaptomethyl)-1-(2-phenylethyl)-
CAS Number:
831219-64-8
Molecular Formula:
C17H24N2O2S
Molecular Weight:
320.4497
IUPAC Name:
6-butyl-1-(2-phenylethyl)-3-(sulfanylmethyl)piperazine-2,5-dione
InChI:
InChI=1S/C17H24N2O2S/c1-2-3-9-15-16(20)18-14(12-22)17(21)19(15)11-10-13-7-5-4-6-8-13/h4-8,14-15,22H,2-3,9-12H2,1H3,(H,18,20)
InChI Key:
TZZAPBKXZUCNJT-UHFFFAOYSA-N
SMILES:
CCCCC1C(=O)NC(C(=O)N1CCc1ccccc1)CS
Properties
Complexity:
383
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.156g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
320.451g/mol
Monoisotopic Mass:
320.156g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
50.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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