Cas no 6708-97-0 (1-(4-methylbenzyl)-4-(2-nitrobenzyl)piperazinediium)
6708-97-0 structure
Product Name:1-(4-methylbenzyl)-4-(2-nitrobenzyl)piperazinediium
CAS No:6708-97-0
MF:C19H25N3O2
MW:327.420704603195
CID:1719961
PubChem ID:5215053
Update Time:2025-04-21
1-(4-methylbenzyl)-4-(2-nitrobenzyl)piperazinediium Chemical and Physical Properties
Names and Identifiers
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- 1-(4-methylbenzyl)-4-(2-nitrobenzyl)piperazinediium
- 1-[(4-methylphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium
- DTXSID40410548
- 6708-97-0
-
- Inchi： 1S/C19H23N3O2/c1-16-6-8-17(9-7-16)14-20-10-12-21(13-11-20)15-18-4-2-3-5-19(18)22(23)24/h2-9H,10-15H2,1H3/p+2
- InChI Key： YLRBZPFTZPMOCB-UHFFFAOYSA-P
- SMILES： [O-][N+](C1C=CC=CC=1C[NH+]1CC[NH+](CC2C=CC(C)=CC=2)CC1)=O
Computed Properties
- Exact Mass: 327.19485
- Monoisotopic Mass: 327.195
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 24
- Rotatable Bond Count: 4
- Complexity: 396
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.6
- Topological Polar Surface Area: 54.7A^2
Experimental Properties
- Boiling Point: 448.6°C at 760 mmHg
- Flash Point: 225.1°C
- PSA: 52.02
1-(4-methylbenzyl)-4-(2-nitrobenzyl)piperazinediium Related Literature
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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