3-methyl-2-{2-[(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium iodide

• ChemBase编号: 112490
• 分子式: C21H21IN2S2
• 平均质量: 492.43931
• 单一同位素质量: 492.01908868
• SMILES: [I-].CC/C(=C\c1[n+](C)c2c(s1)cccc2)/C=c/1\sc2c(cccc2)n1C
• Canonical SMILES: CC/C(=C\c1sc2c([n+]1C)cccc2)/C=c/1\sc2c(n1C)cccc2.[I-]
• InChI: InChI=1S/C21H21N2S2.HI/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
• InChIKey: PXNGPTDWDCOFFI-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{2-[(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium iodide
• IUPAC传统名: 3-methyl-2-{2-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium iodide
• 别名: 3,3'-DIMETHYL-9-ETHYLTHIOCARBOCYANINE IODIDE

登记号

• PubChem SID: 162106688
• PubChem CID: 13980949

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.964392
• LogD (pH = 7.4): 1.964392
• Log P: 1.964392
• 摩尔折射率: 131.5038 cm^3
• 极化性: 43.24532 Å^3
• 极化表面积: 7.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05224390

MP Biomedicals Rare Chemical collection