benzyldimethyl(2-methyl-2-{8-oxatricyclo[8.4.0.02,7]tetradec-13-en-9-yl}propyl)azanium chloride

• ChemBase编号: 184412
• 分子式: C26H40ClNO
• 平均质量: 418.0549
• 单一同位素质量: 417.27984259
• SMILES: C1(OC2C(C3C1CCC=C3)CCCC2)C(C[N+](Cc1ccccc1)(C)C)(C)C.[Cl-]
• Canonical SMILES: C[N+](CC(C1OC2CCCCC2C2C1CCC=C2)(C)C)(Cc1ccccc1)C.[Cl-]
• InChI: InChI=1S/C26H40NO.ClH/c1-26(2,19-27(3,4)18-20-12-6-5-7-13-20)25-23-16-9-8-14-21(23)22-15-10-11-17-24(22)28-25;/h5-8,12-14,21-25H,9-11,15-19H2,1-4H3;1H/q+1;/p-1
• InChIKey: BSMXYLAENWUCAI-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: benzyldimethyl(2-methyl-2-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-13-en-9-yl}propyl)azanium chloride
• IUPAC传统名: benzyldimethyl(2-methyl-2-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-13-en-9-yl}propyl)azanium chloride

登记号

• PubChem SID: 164240322
• PubChem CID: 44659845

理论计算性质

• Acid pKa: 18.506237
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.6474932
• LogD (pH = 7.4): 1.6474932
• Log P: 1.6474932
• 摩尔折射率: 130.7445 cm^3
• 极化性: 46.938904 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Cl-
• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds