Cas no 214599-78-7 (Benzonitrile, 4-(dihexadecylamino)-)
214599-78-7 structure
Product Name:Benzonitrile, 4-(dihexadecylamino)-
CAS No:214599-78-7
MF:C39H70N2
MW:566.986511707306
CID:1401308
PubChem ID:71358261
Update Time:2025-04-20
Benzonitrile, 4-(dihexadecylamino)- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 4-(dihexadecylamino)-
- 4-(dihexadecylamino)benzonitrile
- DTXSID40782277
- 214599-78-7
-
- Inchi： 1S/C39H70N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41(39-33-31-38(37-40)32-34-39)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30,35-36H2,1-2H3
- InChI Key： KCGZZAQRLLTJFQ-UHFFFAOYSA-N
- SMILES： N(C1C=CC(C#N)=CC=1)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
Computed Properties
- Exact Mass: 566.5543
- Monoisotopic Mass: 566.55390024g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 41
- Rotatable Bond Count: 31
- Complexity: 523
- 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: 17.3
- Topological Polar Surface Area: 27?2
Experimental Properties
- PSA: 27.03
Benzonitrile, 4-(dihexadecylamino)- Related Literature
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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