基本情報
- CAS
20387-34-2- 標準SMILES
CCN1C(=CC(C)=Cc2sc3ccc(C)cc3[n+]2CC)Sc2ccc(C)cc21.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
KMHASDUVENHGQB-UHFFFAOYSA-M- 分子式
- C31H34N2O3S3
- 平均分子量
- 578.8 g/mol
- 単同位体質量
- 578.17315647
名称と識別子
- 優先名称
- Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-5-methyl-, 4-methylbenzenesulfonate (1:1)
- IUPAC
- 3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazole;4-methylbenzenesulfonate
名称と別名
20387-34-23,3'-Diethyl-5,5',9'-trimethylthiacarbocyanine tosylateDTXSID10885128Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl)-5-methyl-, 4-methylbenzenesulfonate (1:1)Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl)-5-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-5-methyl-, 4-methylbenzenesulfonate (1:1)Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl]-5-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)RefChem:118640DTXCID901024527KMHASDUVENHGQB-UHFFFAOYSA-M3-Ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-2(3H)-ylidene)-2-methylprop-1-en-1-yl]-5-methyl-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate
データベース識別子
- CAS
20387-34-2- PubChem CID
- 89329
- DTXSID
DTXSID10885128
物性
構造計算による物性
- 極性表面積
- 126 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 4
- 重原子数
- 39
- 形式電荷
- 0
- 複雑度
- 758
化学と産業
用途と製造
General Manufacturing InformationBenzothiazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-5-methyl-, 4-methylbenzenesulfonate (1:1): INACTIVE
関連反応
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