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116712-81-3 | 2,5-Pyrrolidinedione, 1-[2-[4-[2-(diphenylmethoxy)ethyl]-1-piperazinyl]ethyl]-, dimethanesulfonate (9CI)
CAS No: 116712-81-3 Catalog No: AG000D5I MDL No:
Product Description
Catalog Number:
AG000D5I
Chemical Name:
2,5-Pyrrolidinedione, 1-[2-[4-[2-(diphenylmethoxy)ethyl]-1-piperazinyl]ethyl]-, dimethanesulfonate (9CI)
CAS Number:
116712-81-3
Molecular Formula:
C27H39N3O9S2
Molecular Weight:
613.7433
IUPAC Name:
1-[2-[2-[2-(4-benzylphenoxy)ethyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;methanesulfonic acid
InChI:
InChI=1S/C25H31N3O3.2CH4O3S/c29-24-10-11-25(30)28(24)16-15-27-14-13-26-19-22(27)12-17-31-23-8-6-21(7-9-23)18-20-4-2-1-3-5-20;2*1-5(2,3)4/h1-9,22,26H,10-19H2;2*1H3,(H,2,3,4)
InChI Key:
MHOYFYUAUOJZRI-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)O.CS(=O)(=O)O.O=C1CCC(=O)N1CCN1CCN(CC1)CCOC(c1ccccc1)c1ccccc1
Properties
Complexity:
661
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
613.213g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
613.741g/mol
Monoisotopic Mass:
613.213g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
187A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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