Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt

Name: Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt (CAS 38820-59-6) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 38820-59-6 · C₁₀H₂₄KN₂O₁₂P₄-3 · MW 527.30 g/mol

关于 Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt

Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt 是一种化学品，登记号为 CAS 38820-59-6，分子式为 C₁₀H₂₄KN₂O₁₂P₄-3，摩尔质量为 527.30 g/mol。

该分子包含 53 个原子，通过 51 个化学键连接。该化合物的完整系统 IUPAC 名称为 potassium [6-[bis[[hydroxy(oxido)phosphoryl]methyl]amino]hexyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate。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 = 248 Å²，4 个氢键供体和 14 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	C₁₀H₂₄KN₂O₁₂P₄-3
Molar mass	527.30 g/mol
IUPAC	potassium [6-[bis[[hydroxy(oxido)phosphoryl]methyl]amino]hexyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
SMILES	`C(CCCN(CP(=O)(O)[O-])CP(=O)(O)[O-])CCN(CP(=O)(O)[O-])CP(=O)(O)[O-].[K+]`
InChIKey	`FZMFRKUYWHTRFD-UHFFFAOYSA-J`
logP (XLogP3)	—
PSA	248 Å²
HBD / HBA	4 / 14
PubChem CID	CID 197181 ↗

科学文献

Brak articles naukowych dla CAS 38820-59-6 w PubMed / OpenAlex / Semantic Scholar.

同义词

Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt · RefChem:1086559 · 38820-59-6 · Phosphonic acid, (1,6-hexanediylbis(nitrilobis(methylene)))tetrakis-, potassium salt · HDTMP hexapotassium salt · Dequest 2054 · Phosphonic acid, [1,6-hexanediylbis[nitrilobis(methylene)]]tetrakis-,potassium salt · EINECS 254-135-7 · Dequest 2054 deflocculant and sequestrant · (1,6-Hexanediylbis(nitrilobis(methylene)))tetrakisphosphonic acid potassium salt · Hexamethylenediaminetetra(methylenephosphonic acid) xpotassium salt · EC 254-135-7 · (Hexane-1,6-diylbis(nitrilobis(methylene)))tetrakisphosphonic acid, potassium salt · Phosphonic acid, P,P'-(1,6-hexanediylbis(nitrilobis(methylene)))tetrakis-, potassium salt (1:?)

数据来源

📊 PubChem CID 197181 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

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📜 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.

4 stereo element(s) undefined in the source record (4 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

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/197181
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

Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt (CAS 38820-59-6), C10H24KN2O12P4-3 - 3D ball-and-stick molecular model, engraved element symbols (C H K N O P), MolGod STL preview

MG-STL-38820-59-6-ENGRAVED · 693,658 △ · 33 MB · SHA-256 60c4ab46dd8adc92

下载 3D 模型 · ENGRAVED · C H K N O P

Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt (CAS 38820-59-6), C10H24KN2O12P4-3 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-38820-59-6-NORMAL · 22,240 △ · 1 MB · SHA-256 c447bf85126ac0a4

下载 3D 模型

模型: Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt · 38820-59-6
InChIKey: FZMFRKUYWHTRFD-UHFFFAOYSA-J
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 — Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt (CAS 38820-59-6)
许可与来源记录: Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt (CAS 38820-59-6) →
MolGod 分子记录: Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt →
源数据: PubChem CID 197181 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): c447bf85126ac0a4ade1b316914920f007bdd964dc48ebce58648a3830fa5a9d
MD5 (STL): bf62c00fc3f1310a00ebb575e1b6baac
模型标识符: MG-STL-38820-59-6
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 K N O P · (33 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。