3,6-bis(dimethylamino)-10-dodecylacridin-10-ium bromide

• ChemBase编号: 156704
• 分子式: C29H44BrN3
• 平均质量: 514.58376
• 单一同位素质量: 513.27186042
• SMILES: CCCCCCCCCCCC[n+]1c2cc(ccc2cc2c1cc(cc2)N(C)C)N(C)C.[Br-]
• Canonical SMILES: CCCCCCCCCCCC[n+]1c2cc(ccc2cc2c1cc(cc2)N(C)C)N(C)C.[Br-]
• InChI: InChI=1S/C29H44N3.BrH/c1-6-7-8-9-10-11-12-13-14-15-20-32-28-22-26(30(2)3)18-16-24(28)21-25-17-19-27(31(4)5)23-29(25)32;/h16-19,21-23H,6-15,20H2,1-5H3;1H/q+1;/p-1
• InChIKey: UHXLXOOPBSHMQJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3,6-bis(dimethylamino)-10-dodecylacridin-10-ium bromide
• IUPAC传统名: 3,6-bis(dimethylamino)-10-dodecylacridin-10-ium bromide
• 别名: 3,6-Bis(dimethylamino)-10-dodecylacridinium bromide; Acridine orange-10-dodecyl bromide; 10-Dodecylacridine Orange Bromide

登记号

• CAS号: 41387-42-2
• MDL号: MFCD00081115
• Beilstein号: 4088446
• PubChem SID: 162250841
• PubChem CID: 14671053

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9456038
• LogD (pH = 7.4): 3.9464855
• Log P: 3.9464967
• 摩尔折射率: 142.2507 cm^3
• 极化性: 56.587852 Å^3
• 极化表面积: 10.36 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble; ethanol: soluble; methanol: soluble
• 熔点: ≥250 °C(lit.)
• 荧光: λex 493 nm; λem 520 nm in methanol

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (HPCE)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C29H44BrN3