(1S)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium iodide

• ChemBase编号: 183643
• 分子式: C15H24INO3
• 平均质量: 393.26043
• 单一同位素质量: 393.08009163
• SMILES: [N+]1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)(CCO)C.[I-]
• Canonical SMILES: C[C@H]1c2cc(OC)c(cc2CC[N+]1(C)CCO)OC.[I-]
• InChI: InChI=1S/C15H24NO3.HI/c1-11-13-10-15(19-4)14(18-3)9-12(13)5-6-16(11,2)7-8-17;/h9-11,17H,5-8H2,1-4H3;1H/q+1;/p-1/t11-,16?;/m0./s1
• InChIKey: CGJROSPLHXYUSY-NTXTZHDZSA-M

名称和登记号

名称

• IUPAC标准名: (1S)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium iodide
• IUPAC传统名: (1S)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide

登记号

• PubChem SID: 164239553
• PubChem CID: 44659302

理论计算性质

• Acid pKa: 13.967088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.796675
• LogD (pH = 7.4): -2.7966728
• Log P: -2.796675
• 摩尔折射率: 87.4614 cm^3
• 极化性: 29.517725 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds