基本情報
- CAS
68568-82-1- 標準SMILES
CCCCCCCCc1ccc([O-])c(CNCCN(CCNCc2cc(CCCCCCCC)ccc2[O-])Cc2cc(CCCCCCCC)ccc2O)c1.[Ca+2]- InChIKey
RWWNWXPUTUJRBY-UHFFFAOYSA-L- 分子式
- C49H77CaN3O3
- 平均分子量
- 796.2 g/mol
- 単同位体質量
- 795.5590842
名称と識別子
- 優先名称
- Phenol, 2,2'-[[[(2-hydroxy-5-octylphenyl)methyl]imino]bis(2,1-ethanediyliminomethylene)]bis[4-octyl-, calcium salt (1:?)
- IUPAC
- calcium 2-[[2-[(2-hydroxy-5-octylphenyl)methyl-[2-[(5-octyl-2-oxidophenyl)methylamino]ethyl]amino]ethylamino]methyl]-4-octylphenolate
名称と別名
EINECS 271-504-8N,N-Bis-(2-(2-hydroxy-5-octylbenzylamino)ethyl)-2-hydroxy-5-octylbenzylamine, calcium salt68568-82-1Phenol, 2,2'-((((2-hydroxy-5-octylphenyl)methyl)imino)bis(2,1-ethanediyliminomethylene))bis(4-octyl-, calcium saltPhenol, 2,2'-((((2-hydroxy-5-octylphenyl)methyl)imino)bis(2,1-ethanediyliminomethylene))bis(4-octyl-, calcium salt (1:?)Phenol, 2,2'-[[[(2-hydroxy-5-octylphenyl)methyl]imino]bis(2,1-ethanediyliminomethylene)]bis[4-octyl-, calcium salt (1:?)RefChem:860658DTXSID20892429RWWNWXPUTUJRBY-UHFFFAOYSA-LNS00063306Calcium 2,2'-((((2-hydroxy-5-octylphenyl)methyl)imino)bis(ethane-1,2-diyliminomethylene))bis(4-octylphenolate)Calcium 2,2'-[{[(2-hydroxy-5-octylphenyl)methyl]azanediyl}bis(ethane-2,1-diylazanediylmethylene)]bis(4-octylphenolate)
名称をさらに表示
Calcium 2,2'-{[(2-hydroxy-5-octylbenzyl)imino]bis(2,1-ethanediyliminomethylene)}bis(4-octylphenolate)
物性
構造計算による物性
- 極性表面積
- 93.7 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 33
- 重原子数
- 56
- 形式電荷
- 0
- 複雑度
- 828
化学と産業
用途と製造
General Manufacturing InformationPhenol, 2,2'-[[[(2-hydroxy-5-octylphenyl)methyl]imino]bis(2,1-ethanediyliminomethylene)]bis[4-octyl-, calcium salt (1:?): ACTIVE
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化合物ノート
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