triethyl({2-[4-(2-phenylethenyl)phenoxy]ethyl})azanium iodide

• ChemBase编号: 155088
• 分子式: C22H30INO
• 平均质量: 451.38417
• 单一同位素质量: 451.13721259
• SMILES: CC[N+](CC)(CC)CCOc1ccc(cc1)/C=C/c1ccccc1.[I-]
• Canonical SMILES: CC[N+](CCOc1ccc(cc1)/C=C/c1ccccc1)(CC)CC.[I-]
• InChI: InChI=1S/C22H30NO.HI/c1-4-23(5-2,6-3)18-19-24-22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20;/h7-17H,4-6,18-19H2,1-3H3;1H/q+1;/p-1
• InChIKey: RDTKUZXIHMTSJO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: triethyl({2-[4-(2-phenylethenyl)phenoxy]ethyl})azanium iodide
• IUPAC传统名: triethyl({2-[4-(2-phenylethenyl)phenoxy]ethyl})azanium iodide
• 别名: N,N,N-Triethyl-2-(4-trans-stilbenoxy)ethylammonium iodide; MG 624

登记号

• CAS号: 77257-42-2
• MDL号: MFCD00865233
• PubChem SID: 24278547; 162249226
• PubChem CID: 6433339

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.0821474
• LogD (pH = 7.4): 1.0821474
• Log P: 1.0821474
• 摩尔折射率: 116.1545 cm^3
• 极化性: 40.477745 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≤22 mg/mL; H2O: insoluble

安全信息

• RTECS编号: BS4305000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... CHRNA7(1139)

产品相关信息

• 纯度: ≥98%
• Empirical Formula (Hill Notation): C22H30INO

详细说明

Sigma Aldrich - M3184

Biochem/physiol Actions
Nicotinic acetylcholine receptor antagonist; selectively inhibits neuronal nicotinic α-bungarotoxin sensitive receptors that contain the α7 subunit.