2-{[(dimethylamino)methylidene]amino}-5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium bromide

• ChemBase编号: 79223
• 分子式: C15H19BrN4OS
• 平均质量: 383.30656
• 单一同位素质量: 382.04629425
• SMILES: [n+]1(c(sc(n1)C)/N=C/N(C)C)CC(=O)c1ccc(cc1)C.[Br-]
• Canonical SMILES: CN(/C=N/c1sc(n[n+]1CC(=O)c1ccc(cc1)C)C)C.[Br-]
• InChI: InChI=1S/C15H19N4OS.BrH/c1-11-5-7-13(8-6-11)14(20)9-19-15(16-10-18(3)4)21-12(2)17-19;/h5-8,10H,9H2,1-4H3;1H/q+1;/p-1
• InChIKey: ZXYMEJDFBIFEAZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-{[(dimethylamino)methylidene]amino}-5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium bromide
• IUPAC传统名: 2-{[(dimethylamino)methylidene]amino}-5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium bromide
• 别名: 2-{[(dimethylamino)methylidene]amino}-5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3,4-thiadiazol-3-ium bromide

登记号

• MDL号: MFCD00113938
• PubChem SID: 162043986
• PubChem CID: 2774853

理论计算性质

• Acid pKa: 13.736001
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5448229
• LogD (pH = 7.4): -0.5389691
• Log P: -0.5388937
• 摩尔折射率: 108.3207 cm^3
• 极化性: 31.774895 Å^3
• 极化表面积: 49.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true