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Home > Indoles and Oxindole > 116738-09-1
116738-09-1 | 1H-Isoindole-1,3(2H)-dione, 2-[4-[4-[2-(diphenylmethoxy)ethyl]-1-piperazinyl]butyl]-, dimethanesulfonate (9CI)
CAS No: 116738-09-1 Catalog No: AG000D67 MDL No:
Product Description
Catalog Number:
AG000D67
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 2-[4-[4-[2-(diphenylmethoxy)ethyl]-1-piperazinyl]butyl]-, dimethanesulfonate (9CI)
CAS Number:
116738-09-1
Molecular Formula:
C33H43N3O9S2
Molecular Weight:
689.8392
IUPAC Name:
2-[4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]butyl]isoindole-1,3-dione;methanesulfonic acid
InChI:
InChI=1S/C31H35N3O3.2CH4O3S/c35-30-27-15-7-8-16-28(27)31(36)34(30)18-10-9-17-32-19-21-33(22-20-32)23-24-37-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26;2*1-5(2,3)4/h1-8,11-16,29H,9-10,17-24H2;2*1H3,(H,2,3,4)
InChI Key:
UZXQADWXZLMWIG-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)O.CS(=O)(=O)O.O=C1N(CCCCN2CCN(CC2)CCOC(c2ccccc2)c2ccccc2)C(=O)c2c1cccc2
Properties
Complexity:
776
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
689.244g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
689.839g/mol
Monoisotopic Mass:
689.244g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
179A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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