5-chloro-10-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-10-ium iodide

• ChemBase编号: 183331
• 分子式: C19H22ClIN2
• 平均质量: 440.74885
• 单一同位素质量: 440.05162439
• SMILES: [N+]12(C(c3c(c4c([nH]3)cccc4)CC2)C2C(C1)CC=C(C2)Cl)C.[I-]
• Canonical SMILES: ClC1=CCC2C(C1)C1c3[nH]c4c(c3CC[N+]1(C2)C)cccc4.[I-]
• InChI: InChI=1S/C19H22ClN2.HI/c1-22-9-8-15-14-4-2-3-5-17(14)21-18(15)19(22)16-10-13(20)7-6-12(16)11-22;/h2-5,7,12,16,19,21H,6,8-11H2,1H3;1H/q+1;/p-1
• InChIKey: NSGSGGCZKBMOPL-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-chloro-10-methyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaen-10-ium iodide
• IUPAC传统名: 5-chloro-10-methyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaen-10-ium iodide

登记号

• PubChem SID: 164239241
• PubChem CID: 44657669

理论计算性质

• Acid pKa: 13.947078
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): -0.84918684
• LogD (pH = 7.4): -0.8491869
• Log P: -0.84918684
• 摩尔折射率: 104.3289 cm^3
• 极化性: 36.586773 Å^3
• 极化表面积: 15.79 Å^2
• 可自由旋转的化学键: 0
• 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: Derivatives & analogs of Natural Compounds