Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1)

Name: Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1) (CAS 989-38-8) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 989-38-8 · C₂₈H₃₁ClN₂O₃ · MW 479.0 g/mol

关于 Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1)

Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1) 是一种化学品，登记号为 CAS 989-38-8，分子式为 C₂₈H₃₁ClN₂O₃，摩尔质量为 479.0 g/mol。

该分子包含 65 个原子，通过 67 个化学键连接。该化合物的完整系统 IUPAC 名称为 [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium 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 = 61.5 Å²，2 个氢键供体和 5 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	C₂₈H₃₁ClN₂O₃
Molar mass	479.0 g/mol
IUPAC	[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride
SMILES	`CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[Cl-]`
InChIKey	`VYXSBFYARXAAKO-UHFFFAOYSA-N`
logP (XLogP3)	—
PSA	61.5 Å²
HBD / HBA	2 / 5
PubChem CID	CID 13806 ↗

GHS 安全

信号词: 危险

GHS05

GHS06

GHS07

GHS09

H301 — 吞咽可中毒

H318 — 造成严重眼损伤

H317 — 可能导致皮肤过敏反应

H400 — 对水生生物毒性极大

H410 — 对水生生物毒性极大并具有长期持续影响

科学文献

Brak articles naukowych dla CAS 989-38-8 w PubMed / OpenAlex / Semantic Scholar.

同义词

1232233-19-0 · Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1) · RefChem:1084773 · DTXCID401473301 · RHODAMINE 6G · 989-38-8 · Basic Red 1 · C.I. Basic Red 1 · Rhodamine F5G · Calcozine Rhodamine 6GX · CI Basic Red 1 · Rhodamine 6G chloride · Rhodamin 6G · Basic Rhodamine Yellow · 9-(2-(Ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethylxanthylium chloride

数据来源

📊 PubChem CID 13806 — NIH
🔬 NIST WebBook — 光谱
💊 ChEMBL — 生物活性

相关分子

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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.

1 stereo element(s) undefined in the source record (0 stereocentre(s), 1 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/13806
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

Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1) (CAS 989-38-8), C₂₈H₃₁ClN₂O₃ - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N O), MolGod STL preview

MG-STL-989-38-8-ENGRAVED · 806,540 △ · 38 MB · SHA-256 d14eb9eb754ba737

下载 3D 模型 · ENGRAVED · C H Cl N O

MG-STL-989-38-8-NORMAL · 28,288 △ · 1 MB · SHA-256 961e1a2d9ae03ebe

下载 3D 模型

模型: Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1) · 989-38-8
InChIKey: VYXSBFYARXAAKO-UHFFFAOYSA-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 — Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1) (CAS 989-38-8)
许可与来源记录: Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1) (CAS 989-38-8) →
MolGod 分子记录: Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1) →
源数据: PubChem CID 13806 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): 961e1a2d9ae03ebe69d7a6ac53bcc75297bd1757a98d9f65ae10df4037c0ca5c
MD5 (STL): 2159de6263a424dca709a874931dc8ab
模型标识符: MG-STL-989-38-8
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 Cl N O · (38 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。