Didecyl dimethyl ammonium bromide

CAS 2390-68-3  ·  C₂₂H₄₈BrN  ·  MW 406.5 g/mol

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3D模型Didecyl dimethyl ammonium bromide，CAS 2390-68-3，分子式C₂₂H₄₈BrN, 摩尔质量 406.5 g/mol

模型视图

  • Didecyl dimethyl ammonium bromide (CAS 2390-68-3) – 3D球棍模型, MolGod Viewer
    3D球棍模型
  • Didecyl dimethyl ammonium bromide (CAS 2390-68-3) – 3D骨架模型, MolGod Viewer
    3D骨架模型
  • Didecyl dimethyl ammonium bromide (CAS 2390-68-3) – 3D空间填充模型, MolGod Viewer
    3D空间填充模型
  • Didecyl dimethyl ammonium bromide (CAS 2390-68-3) – 二维结构, MolGod Viewer
    二维结构

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关于 Didecyl dimethyl ammonium bromide

Didecyl dimethyl ammonium bromide 是一种化学品，登记号为 CAS 2390-68-3，分子式为 C₂₂H₄₈BrN，摩尔质量为 406.5 g/mol。

该分子包含 72 个原子，通过 70 个化学键连接。 该化合物的完整系统 IUPAC 名称为 didecyl(dimethyl)azanium bromide。 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 = 0 Ų，0 个氢键供体和 1 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 formulaC₂₂H₄₈BrN
Molar mass406.5 g/mol
IUPACdidecyl(dimethyl)azanium bromide
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Br-]
InChIKeyUMGXUWVIJIQANV-UHFFFAOYSA-M
logP (XLogP3)—
PSA0 Ų
HBD / HBA0 / 1
PubChem CIDCID 16957 ↗
GHS 安全

信号词: 警告

GHS07
GHS07

H315 — 造成皮肤刺激

H319 — 造成严重眼刺激

H335 — 可引起呼吸道刺激

科学文献

Brak articles naukowych dla CAS 2390-68-3 w PubMed / OpenAlex / Semantic Scholar.

同义词
Didecyldimethylammonium bromide · 2390-68-3 · Didecyldimonium bromide · DECIQUAM · Didecyl Dimethyl Ammonium Bromide · BROMOSEPT · 72L098XL5Y · DTXCID7026528 · RefChem:55014 · 219-234-1 · N-Decyl-N,N-dimethyldecan-1-aminium bromide · Di-n-decyldimethylammonium bromide · DDAB · 1-Decanaminium, N-decyl-N,N-dimethyl-, bromide · didecyl(dimethyl)azanium;bromide
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/16957
  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)
Didecyl dimethyl ammonium bromide (CAS 2390-68-3), C₂₂H₄₈BrN - 3D ball-and-stick molecular model, engraved element symbols (C H Br N), MolGod STL preview下载图片

MG-STL-2390-68-3-ENGRAVED · 767,726 △ · 37 MB · SHA-256 0f5aa16d3ba568da

下载 3D 模型 · ENGRAVED · C H Br N

Didecyl dimethyl ammonium bromide (CAS 2390-68-3), C₂₂H₄₈BrN - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG-STL-2390-68-3-NORMAL · 29,760 △ · 1 MB · SHA-256 a84be31b37770bd0

下载 3D 模型

模型
Didecyl dimethyl ammonium bromide · 2390-68-3
InChIKey
UMGXUWVIJIQANV-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 — Didecyl dimethyl ammonium bromide (CAS 2390-68-3)
许可与来源记录
Didecyl dimethyl ammonium bromide (CAS 2390-68-3) →
MolGod 分子记录
Didecyl dimethyl ammonium bromide →
源数据
PubChem CID 16957 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
a84be31b37770bd046e06e77790f6ecb6a3fbf4f61a854e3179cc2b6785b0f4a
MD5 (STL)
176fc38465ffb927459dceeb9ba975ef
模型标识符
MG-STL-2390-68-3
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。

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