1,1-bis[2-(2-hydroxyethoxy)ethyl]-4-{2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-ium chloride

• ChemBase编号: 162305
• 分子式: C25H34ClN3O4S
• 平均质量: 508.07316
• 单一同位素质量: 507.19585526
• SMILES: N1=C(c2c(Sc3c1cccc3)cccc2)N1CC[N+](CC1)(CCOCCO)CCOCCO.[Cl-]
• Canonical SMILES: OCCOCC[N+]1(CCOCCO)CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2.[Cl-]
• InChI: InChI=1S/C25H34N3O4S.ClH/c29-15-19-31-17-13-28(14-18-32-20-16-30)11-9-27(10-12-28)25-21-5-1-3-7-23(21)33-24-8-4-2-6-22(24)26-25;/h1-8,29-30H,9-20H2;1H/q+1;/p-1
• InChIKey: QAHNZRHSOQCNCU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1,1-bis[2-(2-hydroxyethoxy)ethyl]-4-{2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-ium chloride
• IUPAC传统名: 1,1-bis[2-(2-hydroxyethoxy)ethyl]-4-{2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-ium chloride
• 别名: 4-Dibenzo[b,f][1,4]thiazepin-11-yl-1,1-Bis[2-(2-hydroxyethoxy)ethyl]piperazine; Quetiapine-N-Di(ethoxyethanol) Chloride; N,N-Bis[2-(2-hydroxyethoxy)ethyl] Quetiapine Chloride

登记号

• PubChem SID: 162256440
• PubChem CID: 71314077

理论计算性质

• Acid pKa: 14.819776
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.09212
• LogD (pH = 7.4): -2.0914795
• Log P: -2.0914717
• 摩尔折射率: 147.3348 cm^3
• 极化性: 51.36596 Å^3
• 极化表面积: 74.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - B443830

N,N-Bis[2-(2-hydroxyethoxy)ethyl] Quetiapine Chloride is an impurity of Quetiapine (Q510000).