HCID9939586

2-{[Acetyl-(3-tert-butyl-4-tetradecyloxy-benzoyl)-amino]-methyl}-1-methyl-pyridinium; iodide

N-acetyl-3-tert-butyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide

C34H53N2O3+537.8 g/mol

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IDENTITY

结构与身份

标准SMILES: CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1C(C)(C)C
InChIKey: WLYUFJWHMUIUPG-UHFFFAOYSA-N
分子式: C34H53N2O3+
平均分子量: 537.8 g/mol
单同位素质量: 537.40561856

COMPUTED

结构计算性质

已同步

XLogP: 10.1
极性表面积: 50.5 Å²
氢键供体: 0
氢键受体: 3
可旋转键: 18
重原子: 39
形式电荷: 1
复杂度: 688

ALIASES

名称与别名

共 4 条

CHEMBL154282CHEMBL1181061BDBM500477762-{[Acetyl-(3-tert-butyl-4-tetradecyloxy-benzoyl)-amino]-methyl}-1-methyl-pyridinium; iodide

REACTIONS

参与反应

1 条

HRID 2144609 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D