Dimethylaminoethyl acrylate benzyl chloride

CAS 46830-22-2  ·  C₁₄H₂₀ClNO₂  ·  MW 269.77 g/mol

Caricamento molecola...
Modello 3D Dimethylaminoethyl acrylate benzyl chloride, CAS 46830-22-2, formula molecolare C₁₄H₂₀ClNO₂, massa molare 269.77 g/mol
Informazioni su Dimethylaminoethyl acrylate benzyl chloride

Dimethylaminoethyl acrylate benzyl chloride è un composto chimico registrato con il numero CAS 46830-22-2, con formula bruta C₁₄H₂₀ClNO₂, e massa molare di 269.77 g/mol.

La molecola contiene 38 atomi collegati da 37 legami chimici. Il nome sistematico IUPAC completo di questo composto è benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium chloride. Il modello 3D interattivo qui sopra permette di visualizzare la disposizione spaziale degli atomi — puoi ruotarlo con il mouse, zoomare con la rotellina e passare tra le modalità di visualizzazione scheletro / Ball & Stick / Space Fill.

Dal punto di vista delle proprietà chimico-fisiche, superficie polare PSA = 26.3 Ų, 0 donatori e 3 accettori di legami a idrogeno. Questi parametri sono fondamentali per valutare la biodisponibilità e l'interazione con le biomolecole.

I dati chimici di questo composto provengono da PubChem (NIH NLM NCBI), uno dei più grandi database chimici al mondo. Tutte le informazioni sono aggiornate automaticamente e arricchite con le traduzioni delle indicazioni di pericolo GHS conformi al Regolamento CLP (CE 1272/2008). Il modello 3D interattivo e le immagini del visualizzatore sono protetti dal diritto d’autore (© MolGod.org) — condizioni d’uso: molgod.org/copyright/.

Proprietà chimico-fisiche
Molecular formulaC₁₄H₂₀ClNO₂
Molar mass269.77 g/mol
IUPACbenzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium chloride
SMILESC[N+](C)(CCOC(=O)C=C)CC1=CC=CC=C1.[Cl-]
InChIKeyZGCZDEVLEULNLJ-UHFFFAOYSA-M
logP (XLogP3)—
PSA26.3 Ų
HBD / HBA0 / 3
PubChem CIDCID 162073 ↗
Letteratura scientifica

Brak articles naukowych dla CAS 46830-22-2 w PubMed / OpenAlex / Semantic Scholar.

Sinonimi
46830-22-2 · dimethylaminoethyl acrylate benzyl chloride · benzyldimethyl[2-[(1-oxoallyl)oxy]ethyl]ammonium chloride · EINECS 256-283-8 · ADAMQUAT BZ 80 · n-(2-acryloyloxyethyl)-n-benzyl-n,n-dimethylammonium chloride · FLOCKSTAR PCB 23 · Benzyldimethyl(2-((1-oxoallyl)oxy)ethyl)ammonium chloride · 9330J8T133 · EC 256-283-8 · Benzenemethanaminium, N,N-dimethyl-N-(2-((1-oxo-2-propen-1-yl)oxy)ethyl)-, chloride (1:1) · Benzenemethanaminium, N,N-dimethyl-N-(2-((1-oxo-2-propenyl)oxy)ethyl)-, chloride · (ACRYLOYLOXYETHYL)BENZYLDIMETHYLAMMONIUM CHLORIDE · acryloyloxyethylbenzyldimethylammonium chloride · Benzenemethanaminium, N,N-dimethyl-N-[2-[(1-oxo-2-propenyl)oxy]ethyl]-, chloride
Fonti dei dati
Molecole correlate
📜 Licenza e provenienzaPREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/162073
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Dimethylaminoethyl acrylate benzyl chloride (CAS 46830-22-2), C₁₄H₂₀ClNO₂ - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N O), MolGod STL previewScarica immagine

MG-STL-46830-22-2-ENGRAVED · 461,550 △ · 22 MB · SHA-256 d9c7ed1cd84ce945

Scarica il modello 3D · ENGRAVED · C H Cl N O

Dimethylaminoethyl acrylate benzyl chloride (CAS 46830-22-2), C₁₄H₂₀ClNO₂ - 3D ball-and-stick molecular model, MolGod STL previewScarica immagine

MG-STL-46830-22-2-NORMAL · 16,192 △ · 791 KB · SHA-256 ce6d52dc75a3a891

Scarica il modello 3D

Modello
Dimethylaminoethyl acrylate benzyl chloride · 46830-22-2
InChIKey
ZGCZDEVLEULNLJ-UHFFFAOYSA-M
Licenza
CC BY-SA 4.0 International (diritti sulla fonte indeterminati — non ancora concessa)
Attribuzione
MolGod Scientific — Dimethylaminoethyl acrylate benzyl chloride (CAS 46830-22-2)
Scheda di licenza e provenienza
Dimethylaminoethyl acrylate benzyl chloride (CAS 46830-22-2) →
Scheda molecolare MolGod
Dimethylaminoethyl acrylate benzyl chloride →
Dati di origine
PubChem CID 162073 ↗
Informazioni sul modello
STL generato da MolGod · MolGod STL Exporter build 48804cd20b0d · generato il 2026-10-14
SHA-256 (STL)
ce6d52dc75a3a891af0e63cddb8abe3ff7e3c90ab0255bcf0f2c5c93f5161ff7
MD5 (STL)
ee1010d84636de8933608050db375a64
Identificativo del modello
MG-STL-46830-22-2
Trasformazione
Mesh a sfere e bastoncini MolGod Scientific
Modifiche
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
non ancora pubblicato

Questa licenza si applica alla mesh STL creata da MolGod, non automaticamente al materiale di origine di terzi.

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