Cas no 33046-28-5 (4-(trimethylazaniumyl)benzoate)
33046-28-5 structure
Product Name:4-(trimethylazaniumyl)benzoate
CAS No:33046-28-5
MF:C10H13NO2
MW:179.215722799301
CID:917537
PubChem ID:590677
Update Time:2025-04-19
4-(trimethylazaniumyl)benzoate Chemical and Physical Properties
Names and Identifiers
-
- 4-(trimethylazaniumyl)benzoate
- 4-(trimethylammonium)benzoate
- 4-carboxy-tri-N-methyl-anilinium betaine
- 4-Carboxy-tri-N-methyl-anilinium-betain
- 4-Dimethylamino-benzoesaeure-methylbetain
- 4-Trimethylammonio-benzoesaeure
- AC1LBXGF
- NSC106638
- p-Benzbetaine
- p-N.N.N-Trimethylaniliniumcarboxylat
- Trimethyl-p-benzbetain
- CHEMBL3098162
- DTXSID20343582
- 33046-28-5
- NSC-106638
-
- Inchi： 1S/C10H13NO2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3
- InChI Key： XPULRSZBSCQUTI-UHFFFAOYSA-N
- SMILES： [O-]C(C1C=CC(=CC=1)[N+](C)(C)C)=O
Computed Properties
- Exact Mass: 180.10252
- Monoisotopic Mass: 179.094628657g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 182
- 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: 2
- Topological Polar Surface Area: 40.1?2
Experimental Properties
- PSA: 37.3
- LogP: 0.24680
4-(trimethylazaniumyl)benzoate Related Literature
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Danlei Xiang Nanoscale, 2021,13, 5497-5506
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Alena Koukalová,?árka Pokorná,Aimee L. Boyle,Nestor Lopez Mora,Alexander Kros,Martin Hof,Radek ?achl Nanoscale, 2018,10, 19064-19073
33046-28-5 (4-(trimethylazaniumyl)benzoate) Related Products
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