1λ5,7λ5,15,21-tetraazapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7(32),8,10,12,14(31),22,24,26,29-decaene-1,7-bis(ylium) trifluoroacetic acid ditrifluoroacetate

• ChemBase编号: 154412
• 分子式: C34H35F9N4O6
• 平均质量: 766.6505288
• 单一同位素质量: 766.24128884
• SMILES: c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3c2cccc3)NCCCCCN1.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]
• Canonical SMILES: C1CCNc2cc[n+](c3c2cccc3)CCCCC[n+]2ccc(NCC1)c1ccccc21.OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F
• InChI: InChI=1S/C28H32N4.3C2HF3O2/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32;3*3-2(4,5)1(6)7/h3-6,11-16,21-22H,1-2,7-10,17-20H2;3*(H,6,7)/b29-25+,30-26+
• InChIKey: PYNGDRPNACKKCY-WLOGLECFSA-N

名称和登记号

名称

• IUPAC标准名: 1λ^5,7λ^5,15,21-tetraazapentacyclo[20.6.2.2^7,^1^4.0^8,^1^3.0^2^3,^2^8]dotriaconta-1(28),7(32),8,10,12,14(31),22,24,26,29-decaene-1,7-bis(ylium) trifluoroacetic acid ditrifluoroacetate
• IUPAC传统名: 1λ^5,7λ^5,15,21-tetraazapentacyclo[20.6.2.2^7,^1^4.0^8,^1^3.0^2^3,^2^8]dotriaconta-1(28),7(32),8,10,12,14(31),22,24,26,29-decaene-1,7-bis(ylium) trifluoroacetic acid ditrifluoroacetate
• 别名: 8,14-Diaza-1,7(1,4)-diquinolinacyclotetradecaphane trifluoroacetate salt; UCL-1848 trifluoroacetate salt

登记号

• CAS号: 201147-53-7
• PubChem SID: 162248551
• PubChem CID: 71311858

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.6915462
• LogD (pH = 7.4): -3.6915457
• Log P: -3.6915457
• 摩尔折射率: 137.44 cm^3
• 极化性: 53.616142 Å^3
• 极化表面积: 31.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: ~18 mg/mL
• 外观: white solid

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C32H34F6N4O4 · xC2HF3O2

详细说明

Sigma Aldrich - U5883

Biochem/physiol Actions
Selective Ca2+-activated, SK potassium channel blocker