4-tert-butyl-2-[(cyclopropylmethyl)amino]-3-methyl-1,3-thiazol-3-ium bromide

• ChemBase编号: 85375
• 分子式: C12H21BrN2S
• 平均质量: 305.27754
• 单一同位素质量: 304.06088168
• SMILES: [n+]1(c(scc1C(C)(C)C)NCC1CC1)C.[Br-]
• Canonical SMILES: CC(c1csc([n+]1C)NCC1CC1)(C)C.[Br-]
• InChI: InChI=1S/C12H20N2S.BrH/c1-12(2,3)10-8-15-11(14(10)4)13-7-9-5-6-9;/h8-9H,5-7H2,1-4H3;1H
• InChIKey: IFHXZTITDBQMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-2-[(cyclopropylmethyl)amino]-3-methyl-1,3-thiazol-3-ium bromide
• IUPAC传统名: 4-tert-butyl-2-[(cyclopropylmethyl)amino]-3-methyl-1,3-thiazol-3-ium bromide
• 别名: 4-(tert-butyl)-2-[(cyclopropylmethyl)amino]-3-methyl-1,3-thiazol-3-ium bromide

登记号

• MDL号: MFCD00276878
• PubChem SID: 162072491
• PubChem CID: 2795333

理论计算性质

• Acid pKa: 17.817564
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.99753046
• LogD (pH = 7.4): -0.99753046
• Log P: -0.99753046
• 摩尔折射率: 77.2545 cm^3
• 极化性: 25.165525 Å^3
• 极化表面积: 15.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true