基本情報
- CAS
63815-86-1- 標準SMILES
CN1C(=CC=Cc2n(CCCS(=O)(=O)[O-])c3cc(C(F)(F)F)ccc3[n+]2C)N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21.[Na+]- InChIKey
IUNMFJCYRMCJST-UHFFFAOYSA-M- 分子式
- C27H27F6N4NaO6S2
- 平均分子量
- 704.6 g/mol
- 単同位体質量
- 704.1173902
名称と識別子
- 優先名称
- 1H-Benzimidazolium, 2-(3-(1,3-dihydro-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-2H-benzimidazol-2-ylidene)-1-propen-1-yl)-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-, inner salt, sodium salt (1:1)
- IUPAC
- sodium 3-[3-methyl-2-[3-[1-methyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
名称と別名
EINECS 264-480-563815-86-11H-Benzimidazolium, 2-(3-(1,3-dihydro-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-2H-benzimidazol-2-ylidene)-1-propen-1-yl)-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-, inner salt, sodium salt (1:1)1H-Benzimidazolium, 2-[3-[1,3-dihydro-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-2H-benzimidazol-2-ylidene]-1-propen-1-yl]-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-, inner salt, sodium salt (1:1)RefChem:797041H-Benzimidazolium, 2-(3-(1,3-dihydro-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-2H-benzimidazol-2-ylidene)-1-propenyl)-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-, inner salt, sodium salt1H-Benzimidazolium, 2-[3-[1,3-dihydro-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-2H-benzimidazol-2-ylidene]-1-propenyl]-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-, inner salt, sodium saltSodium 3-(1-methyl-2-(3-(1-methyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)-1H-benzo[d]imidazol-2(3H)-ylidene)prop-1-en-1-yl)-5-(trifluoromethyl)-1H-benzo[d]imidazol-3-ium-3-yl)propane-1-sulfonateIUNMFJCYRMCJST-UHFFFAOYSA-MNS000355761H-Benzimidazolium, 2-(3-(1,3-dihydro-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-2H-benzimidazol-2-ylidene)-1-propenyl)-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-, hydroxide, inner salt, sodium salt
物性
構造計算による物性
- 極性表面積
- 146 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 14
- 回転可能結合数
- 8
- 重原子数
- 46
- 形式電荷
- 0
- 複雑度
- 1,190
化学と産業
用途と製造
General Manufacturing Information1H-Benzimidazolium, 2-[3-[1,3-dihydro-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-2H-benzimidazol-2-ylidene]-1-propen-1-yl]-1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)-, inner salt, sodium salt (1:1): INACTIVE
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