CAS 1255-69-2 2-(Bis(4-(dimethylamino)phenyl)methyl)-5-(dimethylamino)benzoic acid (HCID 102063)

基本情報

CAS: 1255-69-2
標準SMILES: CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2C(=O)O)cc1
InChIKey: BQGGOSXJLSPVRH-UHFFFAOYSA-N
分子式: C26H31N3O2
平均分子量: 417.5 g/mol
単同位体質量: 417.24162723

名称と識別子

優先名称: 2-(Bis(4-(dimethylamino)phenyl)methyl)-5-(dimethylamino)benzoic acid
IUPAC: 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid
現地名: 5-ジメチルアミノ-2-[4,4'-ビス(ジメチルアミノ)ベンズヒドリル]安息香酸
英語名: 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid
分子式: C26H31N3O2
分子量: 417.54

名称と別名

2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acidBenzoic acid, 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)-EINECS 215-016-5DTXSID70616412-{bis[4-(dimethylamino)phenyl]methyl}-5-(dimethylamino)benzoic acidBenzoic acid, 2-(bis(4-dimethylamino)phenyl)methyl)-5-(dimethylamino)-2-(4,4'-(Dimethylamino)benzhydryl)-5-(dimethylamino)benzoic acidBenzoic acid, 2-(bis(4-(dimethylamino)phenyl)methyl)-5-(dimethylamino)-2-(Bis(4-(dimethylamino)phenyl)methyl)-5-(dimethylamino)benzoic acidRefChem:253286DTXCID1033870215-016-5

名称をさらに表示

5-ジメチルアミノ-2-[4,4'-ビス(ジメチルアミノ)ベンズヒドリル]安息香酸2-[4,4'-ビス(ジメチルアミノ)ベンズヒドリル]-5-ジメチルアミノ安息香酸5-ジメチルアミノ-2-[4,4′-ビス(ジメチルアミノ)ベンズヒドリル]安息香酸2-[4,4′-ビス(ジメチルアミノ)ベンズヒドリル]-5-ジメチルアミノ安息香酸2-{ビス[4-(ジメチルアミノ)フェニル]メチル}-5-(ジメチルアミノ)安息香酸5-Dimethylamino-2-[4,4'-bis(dimethylamino)benzhydryl]benzoic acid

1255-69-2SCHEMBL7778141NS000240302-[4,4'-bis(dimethylamino) benzhydryl]-5-dimethylaminobenzoic acid2-[4,4'-bis(dimethylamino)-benzhydryl]-5-dimethylaminobenzoic acid2-[4,4'-bis(dimethylamino)benzhydryl]-5-dimethylaminobenzoic acid2-[4,4'-bis-(dimethylamino)-benzhydryl]-5-dimethylaminobenzoic acid2-[4,4'-bis-(dimethylamino)benzhydryl]-5-dimethylaminobenzoic acid

物性

構造計算による物性

XLogP: 5.2
極性表面積: 47 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 7
重原子数: 31
形式電荷: 0
複雑度: 535

物理化学的性質

融点: 199 · 199-201 °C(Solv: benzene (71-43-2))
沸点: 614.6 · 614.6±55.0 °C(Predicted)
比重(密度): 1.162 · 1.162±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.02 · 3.02±0.36(Predicted)
EPAの化学物質情報: 2 · Benzoic acid, 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)- (1255-69-2)