bis(2-hydrazinyl-1-(3-methylbutyl)-1H-1,3-benzodiazole) hydrate dihydrochloride

• ChemBase编号: 144372
• 分子式: C24H40Cl2N8O
• 平均质量: 527.5334
• 单一同位素质量: 526.2702133
• SMILES: CC(C)CCn1c2ccccc2nc1NN.CC(C)CCn1c2ccccc2nc1NN.O.Cl.Cl
• Canonical SMILES: NNc1nc2c(n1CCC(C)C)cccc2.NNc1nc2c(n1CCC(C)C)cccc2.O.Cl.Cl
• InChI: InChI=1S/2C12H18N4.2ClH.H2O/c2*1-9(2)7-8-16-11-6-4-3-5-10(11)14-12(16)15-13;;;/h2*3-6,9H,7-8,13H2,1-2H3,(H,14,15);2*1H;1H2
• InChIKey: JRLISTUGGJUGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-hydrazinyl-1-(3-methylbutyl)-1H-1,3-benzodiazole) hydrate dihydrochloride
• IUPAC传统名: bis(2-hydrazinyl-1-(3-methylbutyl)-1,3-benzodiazole) hydrate dihydrochloride
• 别名: 2-Hydrazino-1-(3-methylbutyl)-1H-benzimidazole hydrochloride hemihydrate

登记号

• MDL号: MFCD18428105
• PubChem SID: 162238587
• PubChem CID: 53398965

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4168396
• LogD (pH = 7.4): 3.14014
• Log P: 3.1699908
• 摩尔折射率: 67.4674 cm^3
• 极化性: 26.364428 Å^3
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C24H40Cl2N8O

详细说明

Sigma Aldrich - CBR01045

Other Notes
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