Cas no 58767-50-3 (1-Octanaminium,N,N-bis(2-hydroxyethyl)-Nmethyl-,salt with 4-methylbenzenesulfonic acid (1:1))
58767-50-3 structure
Product Name:1-Octanaminium,N,N-bis(2-hydroxyethyl)-Nmethyl-,salt with 4-methylbenzenesulfonic acid (1:1)
CAS No:58767-50-3
MF:C20H37NO5S
MW:403.576485395432
CID:373215
PubChem ID:100840
Update Time:2025-04-19
1-Octanaminium,N,N-bis(2-hydroxyethyl)-Nmethyl-,salt with 4-methylbenzenesulfonic acid (1:1) Chemical and Physical Properties
Names and Identifiers
-
- 1-Octanaminium,N,N-bis(2-hydroxyethyl)-Nmethyl-,salt with 4-methylbenzenesulfonic acid (1:1)
- bis(2-hydroxyethyl)methyloctylammonium toluene-p-sulphonate
- bis(2-hydroxyethyl)-methyl-octylazanium,4-methylbenzenesulfonate
- 1-Octanaminium, N,N-bis(2-hydroxyethyl)-N-methyl-, 4-methylbenzenesulfonate (1:1)
- 1-Octanaminium, N,N-bis(2-hydroxyethyl)-N-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)
- Bis(2-hydroxyethyl)octylmethylammonium, p-toluenesulfonate
- N,N-bis(2-hydroxyethyl)-N-methyloctan-1-aminium 4-methylbenzenesulfonate
- DTXSID2069288
- NS00086876
- SCHEMBL9189137
- EINECS 261-430-4
- 58767-50-3
-
- Inchi： 1S/C13H30NO2.C7H8O3S/c1-3-4-5-6-7-8-9-14(2,10-12-15)11-13-16;1-6-2-4-7(5-3-6)11(8,9)10/h15-16H,3-13H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
- InChI Key： YLHNNWUZOGHCSP-UHFFFAOYSA-M
- SMILES： S(C1C=CC(C)=CC=1)(=O)(=O)[O-].OCC[N+](C)(CCO)CCCCCCCC
Computed Properties
- Exact Mass: 403.23941
- Monoisotopic Mass: 403.239244
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 27
- Rotatable Bond Count: 11
- Complexity: 338
- 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: 106
Experimental Properties
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- PSA: 97.66
1-Octanaminium,N,N-bis(2-hydroxyethyl)-Nmethyl-,salt with 4-methylbenzenesulfonic acid (1:1) Related Literature
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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