Behentrimonium Methosulfate

Name: Behentrimonium Methosulfate (CAS 81646-13-1) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 81646-13-1 · C₂₆H₅₇NO₄S · MW 479.8 g/mol

关于 Behentrimonium Methosulfate

Behentrimonium Methosulfate 是一种化学品，登记号为 CAS 81646-13-1，分子式为 C₂₆H₅₇NO₄S，摩尔质量为 479.8 g/mol。

该分子包含 89 个原子，通过 87 个化学键连接。该化合物的完整系统 IUPAC 名称为 docosyl(trimethyl)azanium;methyl sulfate。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 = 74.8 Å²，0 个氢键供体和 4 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 formula	C₂₆H₅₇NO₄S
Molar mass	479.8 g/mol
IUPAC	docosyl(trimethyl)azanium;methyl sulfate
SMILES	`CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-]`
InChIKey	`QIVLQXGSQSFTIF-UHFFFAOYSA-M`
logP (XLogP3)	—
PSA	74.8 Å²
HBD / HBA	0 / 4
PubChem CID	CID 157846 ↗

GHS 安全

信号词: 危险

GHS05

GHS07

GHS08

GHS09

H315 — 造成皮肤刺激

H318 — 造成严重眼损伤

H373 — 长期或反复接触可能对器官造成伤害(说明已知的所有受影响器官) (说明接触途径――如已确证无其他接触途径造成这一危害)

H400 — 对水生生物毒性极大

科学文献

Brak articles naukowych dla CAS 81646-13-1 w PubMed / OpenAlex / Semantic Scholar.

同义词

Behentrimonium methosulfate · Docosyltrimethylammonium methyl sulphate · 5SHP745C61 · EINECS 279-791-1 · Behenyl trimethyl ammonium methosulfate · BEHENTRIMONIUM METHOSULPHATE · EC 279-791-1 · behenyltrimethylammonium methyl sulfate · N,N,N-Trimethyl-1-docosanaminium methosulfate · BEHENYL TRIMETHYL AMMONIUM METHOSULPHATE · 1-Docosanaminium, N,N,N-trimethyl-, methosulfate · RefChem:561202 · DTXCID00153722 · BEHENTRIMONIUM METHOSULFATE [INCI] · 81646-13-1

数据来源

📊 PubChem CID 157846 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

📜 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

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
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
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
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
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
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
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/157846
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)

ENGRAVEDNORMAL

Behentrimonium Methosulfate (CAS 81646-13-1), C₂₆H₅₇NO₄S - 3D ball-and-stick molecular model, engraved element symbols (C H N O S), MolGod STL preview

MG-STL-81646-13-1-ENGRAVED · 954,362 △ · 46 MB · SHA-256 1be37f5b6ab145ec

下载 3D 模型 · ENGRAVED · C H N O S

Behentrimonium Methosulfate (CAS 81646-13-1), C₂₆H₅₇NO₄S - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-81646-13-1-NORMAL · 37,024 △ · 2 MB · SHA-256 638002c1dfbcaec0

下载 3D 模型

模型: Behentrimonium Methosulfate · 81646-13-1
InChIKey: QIVLQXGSQSFTIF-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 — Behentrimonium Methosulfate (CAS 81646-13-1)
许可与来源记录: Behentrimonium Methosulfate (CAS 81646-13-1) →
MolGod 分子记录: Behentrimonium Methosulfate →
源数据: PubChem CID 157846 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): 638002c1dfbcaec0d194109d8408101204d14fa948ef5592a12db0af305d6da4
MD5 (STL): d0a3ee0046014557fd1cebcad8e64e78
模型标识符: MG-STL-81646-13-1
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

📄 下载 3D 模型 (2 MB)📄 下载 3D 模型 · ENGRAVED · C H N O S · (46 MB)

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。