2-{[(dimethylamino)methylidene]amino}-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-3-ium bromide

• ChemBase编号: 79227
• 分子式: C15H18BrN3OS
• 平均质量: 368.29192
• 单一同位素质量: 367.03539521
• SMILES: [n+]1(c(/N=C/N(C)C)scc1)CC(=O)c1ccc(cc1)C.[Br-]
• Canonical SMILES: CN(/C=N/c1scc[n+]1CC(=O)c1ccc(cc1)C)C.[Br-]
• InChI: InChI=1S/C15H18N3OS.BrH/c1-12-4-6-13(7-5-12)14(19)10-18-8-9-20-15(18)16-11-17(2)3;/h4-9,11H,10H2,1-3H3;1H/q+1;/p-1
• InChIKey: WIPNCNHLDCXMJV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-{[(dimethylamino)methylidene]amino}-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-3-ium bromide
• IUPAC传统名: 2-{[(dimethylamino)methylidene]amino}-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-3-ium bromide
• 别名: 2-{[(dimethylamino)methylidene]amino}-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazol-3-ium bromide

登记号

• MDL号: MFCD00114118
• PubChem SID: 162043990
• PubChem CID: 2774863

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): -1.3905736
• LogD (pH = 7.4): -1.3643667
• Log P: -1.3640217
• 摩尔折射率: 94.3726 cm^3
• 极化性: 30.84352 Å^3
• 极化表面积: 36.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.158792
• 质子受体: 3