Cas no 53214-16-7 (1-Octadecanamine, N-octadecyl-, benzoate)
53214-16-7 structure
Product Name:1-Octadecanamine, N-octadecyl-, benzoate
CAS No:53214-16-7
MF:C43H81NO2
MW:644.108753919601
CID:357783
PubChem ID:71365307
Update Time:2025-04-19
1-Octadecanamine, N-octadecyl-, benzoate Chemical and Physical Properties
Names and Identifiers
-
- 1-Octadecanamine, N-octadecyl-, benzoate
- benzoic acid,N-octadecyloctadecan-1-amine
- Benzoic acid--N-octadecyloctadecan-1-amine (1/1)
- DTXSID30788728
- 53214-16-7
-
- Inchi： 1S/C36H75N.C7H6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;8-7(9)6-4-2-1-3-5-6/h37H,3-36H2,1-2H3;1-5H,(H,8,9)
- InChI Key： CAWNVOFRKRZJJE-UHFFFAOYSA-N
- SMILES： OC(C1C=CC=CC=1)=O.N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
Computed Properties
- Exact Mass: 643.62713
- Monoisotopic Mass: 643.62673083g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 46
- Rotatable Bond Count: 35
- Complexity: 435
- 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: 49.3?2
Experimental Properties
- PSA: 49.33
1-Octadecanamine, N-octadecyl-, benzoate Related Literature
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Xiaofeng Lin RSC Adv., 2016,6, 9002-9006
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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