Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1)
基本情報
- CAS
63815-95-2- 標準SMILES
CCC(=Cc1sc2cc(OC)c(C)cc2[n+]1CCC(=O)O)C=C1Sc2cc(OC)c(C)cc2N1CC.[I-]- InChIKey
MSHWWNISDBKPTN-UHFFFAOYSA-N- 分子式
- C28H33IN2O4S2
- 平均分子量
- 652.6 g/mol
- 単同位体質量
- 652.09265
名称と識別子
- 優先名称
- Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1)
- IUPAC
- 3-[2-[2-[(3-ethyl-6-methoxy-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid iodide
名称と別名
63815-95-2EINECS 264-483-1DTXSID00886321Benzothiazolium, 3-(2-carboxyethyl)-2-(2-((3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-6-methoxy-5-methyl-, iodideBenzothiazolium, 3-(2-carboxyethyl)-2-(2-((3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-6-methoxy-5-methyl-, iodide (1:1)Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1)Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-butenyl]-6-methoxy-5-methyl-, iodideRefChem:118613DTXCID2010256553-(2-CARBOXYETHYL)-2-[2-[(3-ETHYL-6-METHOXY-5-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-6-METHOXY-5-METHYLBENZOTHIAZOLIUM IODIDE3-(2-Carboxyethyl)-2-(2-((3-ethyl-6-methoxy-5-methyl-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-6-methoxy-5-methylbenzothiazolium iodideDB-217588
名称をさらに表示
NS000547693-(2-Carboxyethyl)-2-{2-[(3-ethyl-6-methoxy-5-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide
物性
構造計算による物性
- 極性表面積
- 116 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 9
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 836
化学と産業
用途と製造
General Manufacturing InformationBenzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1): INACTIVE
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