2-[3-(3,3-dimethyl-1-pentyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-pentyl-3H-indol-1-ium iodide

• ChemBase编号: 156542
• 分子式: C33H45IN2
• 平均质量: 596.62827
• 单一同位素质量: 596.26274745
• SMILES: CCCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](c2ccccc2C1(C)C)CCCCC)(C)C.[I-]
• Canonical SMILES: CCCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](CCCCC)c2c(C1(C)C)cccc2)(C)C.[I-]
• InChI: InChI=1S/C33H45N2.HI/c1-7-9-15-24-34-28-20-13-11-18-26(28)32(3,4)30(34)22-17-23-31-33(5,6)27-19-12-14-21-29(27)35(31)25-16-10-8-2;/h11-14,17-23H,7-10,15-16,24-25H2,1-6H3;1H/q+1;/p-1
• InChIKey: LCAMKACNMQKEIG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,3-dimethyl-1-pentyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-pentyl-3H-indol-1-ium iodide
• IUPAC传统名: 2-[3-(3,3-dimethyl-1-pentylindol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-pentylindol-1-ium iodide
• 别名: DiIC5(3); 1,1′-Dipentyl-3,3,3′,3′-tetramethylindocarbocyanine iodide

登记号

• CAS号: 53290-46-3
• MDL号: MFCD01073653
• PubChem SID: 162250679
• PubChem CID: 71312334

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.5663853
• LogD (pH = 7.4): 6.566874
• Log P: 6.5668807
• 摩尔折射率: 166.1455 cm^3
• 极化性: 58.905685 Å^3
• 极化表面积: 6.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble; methanol: soluble
• 荧光: λex 505 nm; λem 577 nm in phosphate buffer/SDS pH 7.0

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

产品相关信息

• 纯度: ≥98.0% (TLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C33H45IN2