基本情報
- CAS
65294-07-7- 標準SMILES
CCN1C(=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
LWRDWVPZCVNXCD-UHFFFAOYSA-M- 分子式
- C34H40N2O3S
- 平均分子量
- 556.8 g/mol
- 単同位体質量
- 556.27596432
名称と識別子
- 優先名称
- 3H-Indolium, 1-ethyl-2-(3-(1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl)-3,3-dimethyl-, 4-methylbenzenesulfonate (1:1)
- IUPAC
- 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;4-methylbenzenesulfonate
名称と別名
3H-Indolium, 1-ethyl-2-[3-(1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propenyl]-3,3-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)DTXSID90702983H-Indolium, 1-ethyl-2-(3-(1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propenyl)-3,3-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)3H-Indolium, 1-ethyl-2-(3-(1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl)-3,3-dimethyl-, 4-methylbenzenesulfonate (1:1)RefChem:95753DTXCID00445773H-Indolium, 1-ethyl-2-[3-(1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl]-3,3-dimethyl-, 4-methylbenzenesulfonate (1:1)65294-07-7LWRDWVPZCVNXCD-UHFFFAOYSA-M1-Ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indol-1-ium 4-methylbenzene-1-sulfonate
データベース識別子
- CAS
65294-07-7- PubChem CID
- 105192
- DTXSID
DTXSID9070298
物性
構造計算による物性
- 極性表面積
- 71.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 40
- 形式電荷
- 0
- 複雑度
- 843
化学と産業
用途と製造
General Manufacturing Information3H-Indolium, 1-ethyl-2-[3-(1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl]-3,3-dimethyl-, 4-methylbenzenesulfonate (1:1): ACTIVE
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化合物ノート
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