Benzalkonium Chloride

CAS 8001-54-5  ·  C22H40ClN  ·  MW 354.0 g/mol

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3D模型Benzalkonium Chloride，CAS 8001-54-5，分子式C22H40ClN, 摩尔质量 354.0 g/mol
关于 Benzalkonium Chloride

Benzalkonium Chloride 是一种化学品，登记号为 CAS 8001-54-5，分子式为 C22H40ClN，摩尔质量为 354.0 g/mol。

该分子包含 64 个原子，通过 63 个化学键连接。 该化合物的完整系统 IUPAC 名称为 benzyl-dimethyl-tridecylazanium 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 = 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 formulaC22H40ClN
Molar mass354.0 g/mol
IUPACbenzyl-dimethyl-tridecylazanium chloride
SMILESCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
InChIKeyXIWFQDBQMCDYJT-UHFFFAOYSA-M
logP (XLogP3)—
PSA0 Ų
HBD / HBA0 / 1
PubChem CIDCID 3014024 ↗
GHS 安全

信号词: 危险

GHS05
GHS05
GHS06
GHS06

H314 — 造成严重皮肤灼伤和眼损伤

H301 — 吞咽可中毒

H304 — 吞咽并进入呼吸道可能致命

H311 — 皮肤接触可中毒

科学文献

Related literature

20 articles · 16 open access · Sources: PubMed, OpenAlex, Semantic Scholar

筛选：导出：📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 发表时间线（文章数：20）

2019：文章数 120192020：文章数 12022：文章数 12023：文章数 120232025：文章数 32026：文章数 132026

柱高 = 当年的文章数量。将鼠标悬停在柱上可查看详情。

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

同义词
pentonium · Alpagelle · Zephiran · Benzalkonii chloridum · Cloruro de benzalconio · Chlorure de benzalkonium · NSC-758480 · CHEBI:3020 · Fundamentals · Greenberry · Prosanitize · Shieldplex · Viraxshield · Aquacil · Because
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/3014024
  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)
Benzalkonium Chloride (CAS 8001-54-5), C22H40ClN - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N), MolGod STL preview下载图片

MG-STL-8001-54-5-ENGRAVED · 701,732 △ · 33 MB · SHA-256 4a8a1369f13f5169

下载 3D 模型 · ENGRAVED · C H Cl N

Benzalkonium Chloride (CAS 8001-54-5), C22H40ClN - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG-STL-8001-54-5-NORMAL · 26,816 △ · 1 MB · SHA-256 d08c86553a1b9d0d

下载 3D 模型

模型
Benzalkonium Chloride · 8001-54-5
InChIKey
XIWFQDBQMCDYJT-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 — Benzalkonium Chloride (CAS 8001-54-5)
许可与来源记录
Benzalkonium Chloride (CAS 8001-54-5) →
MolGod 分子记录
Benzalkonium Chloride →
源数据
PubChem CID 3014024 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
d08c86553a1b9d0d02b96bdeab4589b69e954fa6c82cc6d307f555712f8947c2
MD5 (STL)
023b7803828823d4033dcea501edd39b
模型标识符
MG-STL-8001-54-5
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
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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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