Cas no 13595-34-1 (4-methylbenzenesulfonate;trimethyl(octadecyl)azanium)
13595-34-1 structure
Product Name:4-methylbenzenesulfonate;trimethyl(octadecyl)azanium
CAS No:13595-34-1
MF:C28H53NO3S
MW:483.790327787399
CID:1239704
PubChem ID:14877250
Update Time:2025-04-20
4-methylbenzenesulfonate;trimethyl(octadecyl)azanium Chemical and Physical Properties
Names and Identifiers
-
- AGN-PC-002VEP
- NSC74566
- NSC-74566
- trimethyl(octadecyl)azanium
- 4-methylbenzenesulfonate,trimethyl(octadecyl)azanium
- 4-methylbenzenesulfonate
- NSC 74566
- N,N,N-Trimethyloctadecan-1-aminium 4-methylbenzene-1-sulfonate
- SCHEMBL330681
- DTXSID10564946
- 13595-34-1
- 4-methylbenzenesulfonate;trimethyl(octadecyl)azanium
-
- Inchi： 1S/C21H46N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-21H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
- InChI Key： PMAGERQWGYIIPV-UHFFFAOYSA-M
- SMILES： S(C1C=CC(C)=CC=1)(=O)(=O)[O-].[N+](C)(C)(C)CCCCCCCCCCCCCCCCCC
Computed Properties
- Exact Mass: 483.37500
- Monoisotopic Mass: 483.37461573g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 33
- Rotatable Bond Count: 17
- Complexity: 398
- 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: 65.6?2
Experimental Properties
- PSA: 65.58000
- LogP: 8.93400
4-methylbenzenesulfonate;trimethyl(octadecyl)azanium Related Literature
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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4. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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