Dimethylaminoethyl acrylate benzyl chloride

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

正在加载分子...
3D模型Dimethylaminoethyl acrylate benzyl chloride，CAS 46830-22-2，分子式C₁₄H₂₀ClNO₂, 摩尔质量 269.77 g/mol
关于 Dimethylaminoethyl acrylate benzyl chloride

Dimethylaminoethyl acrylate benzyl chloride 是一种化学品，登记号为 CAS 46830-22-2，分子式为 C₁₄H₂₀ClNO₂，摩尔质量为 269.77 g/mol。

该分子包含 38 个原子，通过 37 个化学键连接。 该化合物的完整系统 IUPAC 名称为 benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium chloride。 上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面， 极性表面积 PSA = 26.3 Ų，0 个氢键供体和 3 个氢键受体。 这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质
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 ↗
科学文献

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

同义词
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
数据来源
相关分子
📜 许可与来源PREDICTED 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 preview下载图片

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

下载 3D 模型 · ENGRAVED · C H Cl N O

Dimethylaminoethyl acrylate benzyl chloride (CAS 46830-22-2), C₁₄H₂₀ClNO₂ - 3D ball-and-stick molecular model, MolGod STL preview下载图片

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

下载 3D 模型

模型
Dimethylaminoethyl acrylate benzyl chloride · 46830-22-2
InChIKey
ZGCZDEVLEULNLJ-UHFFFAOYSA-M
许可协议
CC BY-SA 4.0 International (来源权利 未确定 — 尚未授予)
署名
MolGod Scientific — Dimethylaminoethyl acrylate benzyl chloride (CAS 46830-22-2)
许可与来源记录
Dimethylaminoethyl acrylate benzyl chloride (CAS 46830-22-2) →
MolGod 分子记录
Dimethylaminoethyl acrylate benzyl chloride →
源数据
PubChem CID 162073 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
ce6d52dc75a3a891af0e63cddb8abe3ff7e3c90ab0255bcf0f2c5c93f5161ff7
MD5 (STL)
ee1010d84636de8933608050db375a64
模型标识符
MG-STL-46830-22-2
转换
MolGod Scientific 球棍模型网格
更改
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
尚未发布

本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。

—