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121943-09-7 | Piperazine, 1-(10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(diphenylmethyl)-, dimethanesulfonate (9CI)
CAS No: 121943-09-7 Catalog No: AG0016FV MDL No:
Product Description
Catalog Number:
AG0016FV
Chemical Name:
Piperazine, 1-(10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(diphenylmethyl)-, dimethanesulfonate (9CI)
CAS Number:
121943-09-7
Molecular Formula:
C33H38N2O6S3
Molecular Weight:
654.8596
IUPAC Name:
1-benzhydryl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
InChI:
InChI=1S/C31H30N2S.2CH4O3S/c1-3-11-24(12-4-1)31(25-13-5-2-6-14-25)33-21-19-32(20-22-33)28-23-26-15-7-9-17-29(26)34-30-18-10-8-16-27(28)30;2*1-5(2,3)4/h1-18,28,31H,19-23H2;2*1H3,(H,2,3,4)
InChI Key:
DPCBQWSWEZMVAF-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)C1Cc2ccccc2Sc2c1cccc2.CS(=O)(=O)O.CS(=O)(=O)O
Properties
Complexity:
694
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
654.189g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
654.855g/mol
Monoisotopic Mass:
654.189g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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