N-Oleyldiethanolamine

Name: N-Oleyldiethanolamine (CAS 13127-82-7) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 13127-82-7 · C₂₂H₄₅NO₂ · MW 355.6 g/mol

模型视图

3D球棍模型
3D骨架模型
3D空间填充模型
二维结构

关于 N-Oleyldiethanolamine

N-Oleyldiethanolamine 是一种化学品，登记号为 CAS 13127-82-7，分子式为 C₂₂H₄₅NO₂，摩尔质量为 355.6 g/mol。

该分子包含 70 个原子，通过 69 个化学键连接。该化合物的完整系统 IUPAC 名称为 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol。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，分配系数 logP = 6.8 (正值，亲脂性化合物)，极性表面积 PSA = 43.7 Å²，2 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 formula	C₂₂H₄₅NO₂
Molar mass	355.6 g/mol
IUPAC	2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol
SMILES	`CCCCCCCC/C=C\CCCCCCCCN(CCO)CCO`
InChIKey	`BITAPBDLHJQAID-KTKRTIGZSA-N`
logP (XLogP3)	6.8
PSA	43.7 Å²
HBD / HBA	2 / 3
PubChem CID	CID 6435844 ↗

GHS 安全

信号词: 危险

GHS05

GHS07

GHS09

科学文献

Brak articles naukowych dla CAS 13127-82-7 w PubMed / OpenAlex / Semantic Scholar.

同义词

n-oleyldiethanolamine · N-Oleyl diethanolamide · (Z)-2,2'-(Octadec-9-enylimino)bisethanol · N,N-Bis(2-hydroxyethyl)oleylamine · Armostat 710 · Ethanol, 2,2'-(9-octadecenylimino)bis-, (Z)- · EINECS 236-062-2 · ANSTEX SA 35 · ANSTEX SA-35 · Ethanol, 2,2'-((9Z)-9-octadecen-1-ylimino)bis- · DIHYDROXYETHYL OLEYLAMINE · 6D5377975Q · Ethanol, 2,2'-((9Z)-9-octadecenylimino)bis- · Ethanol, 2,2'-[(9Z)-9-octadecenylimino]bis- · Ethanol, 2,2'-[(9Z)-9-octadecen-1-ylimino]bis-

数据来源

📊 PubChem CID 6435844 — 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

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.

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/6435844
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

N-Oleyldiethanolamine (CAS 13127-82-7), C22H45NO2 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL preview

MG-STL-13127-82-7-ENGRAVED · 763,536 △ · 36 MB · SHA-256 5ce0f9e5cbdb8ff5

下载 3D 模型 · ENGRAVED · C H N O

N-Oleyldiethanolamine (CAS 13127-82-7), C22H45NO2 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-13127-82-7-NORMAL · 29,120 △ · 1 MB · SHA-256 b7664f108745b6a3

下载 3D 模型

模型: N-Oleyldiethanolamine · 13127-82-7
InChIKey: BITAPBDLHJQAID-KTKRTIGZSA-N
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 — N-Oleyldiethanolamine (CAS 13127-82-7)
许可与来源记录: N-Oleyldiethanolamine (CAS 13127-82-7) →
MolGod 分子记录: N-Oleyldiethanolamine →
源数据: PubChem CID 6435844 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): b7664f108745b6a3639a435686674d079f5d1b3eb533e25a9593648147bc5c84
MD5 (STL): 6a2e759888f7f0d3a50a759ee50ceea2
模型标识符: MG-STL-13127-82-7
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 (1 MB)📄 下载 3D 模型 · ENGRAVED · C H N O · (36 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。