bis(1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane) bis(sulfuric acid) trihydrate

• ChemBase编号: 144362
• 分子式: C28H50N4O11S2
• 平均质量: 682.8468
• 单一同位素质量: 682.29175044
• SMILES: c1ccc2c(c1)CC(C2)N1CCCNCC1.c1ccc2c(c1)CC(C2)N1CCCNCC1.O.O.O.OS(=O)(=O)O.OS(=O)(=O)O
• Canonical SMILES: N1CCCN(CC1)C1Cc2c(C1)cccc2.N1CCCN(CC1)C1Cc2c(C1)cccc2.OS(=O)(=O)O.OS(=O)(=O)O.O.O.O
• InChI: InChI=1S/2C14H20N2.2H2O4S.3H2O/c2*1-2-5-13-11-14(10-12(13)4-1)16-8-3-6-15-7-9-16;2*1-5(2,3)4;;;/h2*1-2,4-5,14-15H,3,6-11H2;2*(H2,1,2,3,4);3*1H2
• InChIKey: WUUSSIWFTQIFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane) bis(sulfuric acid) trihydrate
• IUPAC传统名: bis(1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane) bis(sulfuric acid) trihydrate
• 别名: 1-(2,3-Dihydro-1H-inden-2-yl)-1,4-diazepane sulfate sesquihydrate

登记号

• MDL号: MFCD18428116
• PubChem SID: 162238577
• PubChem CID: 53398979

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.3510978
• LogD (pH = 7.4): -1.0933708
• Log P: 1.8269907
• 摩尔折射率: 67.9563 cm^3
• 极化性: 26.543253 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C28H50N4O11S2

详细说明

Sigma Aldrich - CBR01066

Other Notes
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