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

• ChemBase编号: 156186
• 分子式: C31H41IN2
• 平均质量: 568.57511
• 单一同位素质量: 568.23144732
• SMILES: CCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](c2ccccc2C1(C)C)CCCC)(C)C.[I-]
• Canonical SMILES: CCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](CCCC)c2c(C1(C)C)cccc2)(C)C.[I-]
• InChI: InChI=1S/C31H41N2.HI/c1-7-9-22-32-26-18-13-11-16-24(26)30(3,4)28(32)20-15-21-29-31(5,6)25-17-12-14-19-27(25)33(29)23-10-8-2;/h11-21H,7-10,22-23H2,1-6H3;1H/q+1;/p-1
• InChIKey: CVTQMCMIKOZBTI-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-butyl-2-[3-(1-butyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indol-1-ium iodide
• IUPAC传统名: 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-en-1-yl]-3,3-dimethylindol-1-ium iodide
• 别名: DiIC4(3); 1,1′-Dibutyl-3,3,3′,3′-tetramethylindocarbocyanine iodide

登记号

• CAS号: 132752-00-2
• MDL号: MFCD01073652
• Beilstein号: 4346262
• PubChem SID: 24861619; 162250324
• PubChem CID: 9808078

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.6772475
• LogD (pH = 7.4): 5.6777368
• Log P: 5.677743
• 摩尔折射率: 156.9435 cm^3
• 极化性: 55.211655 Å^3
• 极化表面积: 6.25 Å^2
• 可自由旋转的化学键: 8
• 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 506 nm; λem 578 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): C31H41IN2