1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrobromide

• ChemBase编号: 107654
• 分子式: C29H41BrN2O4
• 平均质量: 561.55084
• 单一同位素质量: 560.2249698
• SMILES: Br.CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc12
• Canonical SMILES: CCC1CN2CCc3c(C2CC1CC1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Br
• InChI: InChI=1S/C29H40N2O4.BrH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;1H
• InChIKey: FHNALUQESJTZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrobromide
• IUPAC传统名: 6',7',10,11-tetramethoxyemetan hydrobromide
• 别名: EMETINE HBR

登记号

• CAS号: 21026-77-7
• PubChem SID: 162093962
• PubChem CID: 44135555

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1466281
• LogD (pH = 7.4): 1.8145052
• Log P: 4.488257
• 摩尔折射率: 139.7507 cm^3
• 极化性: 54.64073 Å^3
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05204486

MP Biomedicals Rare Chemical collection