基本情報
- CAS
25305-77-5- 標準SMILES
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1- InChIKey
DHAHKSQXIXFZJB-UHFFFAOYSA-N- 分子式
- C27H32N2O7S2
- 平均分子量
- 560.7 g/mol
- 単同位体質量
- 560.16509371
概要
See also: Patent Blue (annotation moved to).
名称と識別子
- 優先名称
- Patent Blue V free acid
- IUPAC
- 2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-5-sulfobenzenesulfonate
名称と別名
Patent Blue V free acid25305-77-5D4RJJ6R97N2-((4-(diethylamino)phenyl)(4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)-4-hydroxy-5-sulfobenzenesulfonate2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-5-sulfobenzenesulfonate2-((4-(Diethylamino)phenyl)-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl)-4-hydroxy-5-sulfobenzenesulfonateEthanaminium, N-(4-((4-(diethylamino)phenyl)(5-hydroxy-2,4-disulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-, inner saltUNII-D4RJJ6R97NEthanaminium, N-[4-[[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner saltPatent Blue V, Acid bluePATENT BLUE [USAN]SCHEMBL1399043
名称をさらに表示
SCHEMBL301867082-((4-(Diethylamino)phenyl)(4-(diethyliminio)-2,5-cyclohexadien-1-ylidene)methyl)-4-hydroxy-5-sulfobenzenesulfonatePD157229CS-0213832Q272760994-{[4-(Diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxybenzene-1,3-disulfonate
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 155 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 8
- 回転可能結合数
- 8
- 重原子数
- 38
- 形式電荷
- 0
- 複雑度
- 1,080
関連反応
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