(2-{1H,2H,3H,4H,4aH,6H,7H,8H,9H,10H,10bH-cyclohexa[c]chromen-6-yl}propan-2-yl)(benzyl)dimethylazanium chloride

• ChemBase编号: 182993
• 分子式: C25H38ClNO
• 平均质量: 404.02832
• 单一同位素质量: 403.26419252
• SMILES: C1(C2=C(C3C(O1)CCCC3)CCCC2)C([N+](Cc1ccccc1)(C)C)(C)C.[Cl-]
• Canonical SMILES: C[N+](C(C1OC2CCCCC2C2=C1CCCC2)(C)C)(Cc1ccccc1)C.[Cl-]
• InChI: InChI=1S/C25H38NO.ClH/c1-25(2,26(3,4)18-19-12-6-5-7-13-19)24-22-16-9-8-14-20(22)21-15-10-11-17-23(21)27-24;/h5-7,12-13,21,23-24H,8-11,14-18H2,1-4H3;1H/q+1;/p-1
• InChIKey: MIJHFWVKYLBNCQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2-{1H,2H,3H,4H,4aH,6H,7H,8H,9H,10H,10bH-cyclohexa[c]chromen-6-yl}propan-2-yl)(benzyl)dimethylazanium chloride
• IUPAC传统名: (2-{1H,2H,3H,4H,4aH,6H,7H,8H,9H,10H,10bH-cyclohexa[c]chromen-6-yl}propan-2-yl)(benzyl)dimethylazanium chloride

登记号

• PubChem SID: 164238903
• PubChem CID: 44657943

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3036481
• LogD (pH = 7.4): 1.3036481
• Log P: 1.3036481
• 摩尔折射率: 125.5666 cm^3
• 极化性: 45.09251 Å^3
• 极化表面积: 9.23 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: Cl-
• 分类: Rare Derivatives of Natural Compounds