trimethyl(1-{4-[(E)-2-phenylethenyl]phenoxy}propan-2-yl)azanium iodide

• ChemBase编号: 134107
• 分子式: C20H26INO
• 平均质量: 423.33101
• 单一同位素质量: 423.10591246
• SMILES: CC(COc1ccc(cc1)/C=C/c1ccccc1)[N+](C)(C)C.[I-]
• Canonical SMILES: CC([N+](C)(C)C)COc1ccc(cc1)/C=C/c1ccccc1.[I-]
• InChI: InChI=1S/C20H26NO.HI/c1-17(21(2,3)4)16-22-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18;/h5-15,17H,16H2,1-4H3;1H/q+1;/p-1/b11-10+
• InChIKey: BYWAIYMZODCNFQ-ASTDGNLGSA-M

名称和登记号

名称

• IUPAC标准名: trimethyl(1-{4-[(E)-2-phenylethenyl]phenoxy}propan-2-yl)azanium iodide
• IUPAC传统名: trimethyl(1-{4-[(E)-2-phenylethenyl]phenoxy}propan-2-yl)azanium iodide
• 别名: F3; N,N,N-Trimethyl-1-(4-trans-stilbenoxy)-2-propylammonium iodide

登记号

• MDL号: MFCD03453626
• PubChem SID: 24277847; 162228384
• PubChem CID: 10047903

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.4282985
• LogD (pH = 7.4): 0.4282985
• Log P: 0.4282985
• 摩尔折射率: 106.3275 cm^3
• 极化性: 36.783737 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble30 mg/mL; H2O: insoluble
• 外观: white

安全信息

• 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 ... CA1(759), CA2(760), CA4(280741), CHRNA1(1134), CHRNA10(57053), CHRNA2(1135), CHRNA3(1136), CHRNA4(1137), CHRNA5(1138), CHRNA6(8973), CHRNA7(1139), CHRNA9(55584), CHRNB1(1140), CHRNB2(1141), CHRNB3(1142), CHRNB4(1143), HRH3(11255), MMP1(4312), MMP2(4313), MMP8(4317), MMP9(4318)rat ... Hrh3(85268)

详细说明

Sigma Aldrich - T6692

Biochem/physiol Actions
Nicotinic acetylcholine receptor antagonist.