Cas no 5441-29-2 ( )
structure
Product Name:
CAS No:5441-29-2
MF:C22H32BrN2
MW:404.406885147095
CID:941129
PubChem ID:24182888
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- 1,4-dimethyl-1,4-bis(2-phenylethyl)piperazine-1,4-diium,dibromide
- NSC-21271
- 5441-29-2
- NSC21271
-
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- Inchi： 1S/C22H32N2.BrH/c1-23(15-13-21-9-5-3-6-10-21)17-19-24(2,20-18-23)16-14-22-11-7-4-8-12-22;/h3-12H,13-20H2,1-2H3;1H/q+2;/p-1
- InChI Key： HVIVODIIWJGZML-UHFFFAOYSA-M
- SMILES： [Br-].[N+]1(C)(CCC2C=CC=CC=2)CC[N+](C)(CCC2C=CC=CC=2)CC1
Computed Properties
- Exact Mass: 324.25676
- Monoisotopic Mass: 403.175
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 25
- Rotatable Bond Count: 6
- Complexity: 322
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 0A^2
Experimental Properties
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- PSA: 0
- LogP: 0.30020
Related Literature
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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