14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-4-ium iodide

• ChemBase编号: 217133
• 分子式: C19H24INO3
• 平均质量: 441.30323
• 单一同位素质量: 441.08009163
• SMILES: C123c4c5OC2C(C=CC1C([N+](CC3)(C)C)Cc4ccc5OC)O.[I-]
• Canonical SMILES: COc1ccc2c3c1OC1C43CC[N+](C(C2)C4C=CC1O)(C)C.[I-]
• InChI: InChI=1S/C19H24NO3.HI/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20;/h4-7,12-14,18,21H,8-10H2,1-3H3;1H/q+1;/p-1
• InChIKey: XOHPWRXWYUQDEJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-4-ium iodide
• IUPAC传统名: 14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-4-ium iodide

登记号

• PubChem SID: 164273043
• PubChem CID: 24747698

理论计算性质

• Acid pKa: 13.780093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8193853
• LogD (pH = 7.4): -2.819382
• Log P: -2.8193853
• 摩尔折射率: 100.5183 cm^3
• 极化性: 34.38629 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 1
• 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