Cas no 108313-50-4 (Trimethyl(octadecyl)azanium;benzoate)
108313-50-4 structure
Product Name:Trimethyl(octadecyl)azanium;benzoate
CAS No:108313-50-4
MF:C28H51NO2
MW:433.710048913956
CID:1189892
PubChem ID:20286831
Update Time:2025-04-20
Trimethyl(octadecyl)azanium;benzoate Chemical and Physical Properties
Names and Identifiers
-
- trimethyl(octadecyl)azanium,benzoate
- benzoate
- trimethyl(octadecyl)azanium
- N,N,N-Trimethyloctadecan-1-aminium benzoate
- DTXSID00604663
- 108313-50-4
- SCHEMBL11374417
- Trimethyl(octadecyl)azanium;benzoate
-
- Inchi： 1S/C21H46N.C7H6O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;8-7(9)6-4-2-1-3-5-6/h5-21H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1
- InChI Key： XZBJGLUBSRQJIY-UHFFFAOYSA-M
- SMILES： [O-]C(C1C=CC=CC=1)=O.[N+](C)(C)(C)CCCCCCCCCCCCCCCCCC
Computed Properties
- Exact Mass: 433.391979870g/mol
- Monoisotopic Mass: 433.391979870g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 31
- Rotatable Bond Count: 17
- Complexity: 302
- 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: 40.1?2
Trimethyl(octadecyl)azanium;benzoate Related Literature
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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