bis(1-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}guanidine); sulfuric acid

• ChemBase编号: 193171
• 分子式: C30H48N6O8S
• 平均质量: 652.80252
• 单一同位素质量: 652.32543353
• SMILES: S(=O)(=O)(O)O.C(=N)(NCC1(c2cc(c(cc2)OC)OC)CCCC1)N.C(=N)(NCC1(c2cc(c(cc2)OC)OC)CCCC1)N
• Canonical SMILES: OS(=O)(=O)O.COc1cc(ccc1OC)C1(CCCC1)CNC(=N)N.COc1cc(ccc1OC)C1(CCCC1)CNC(=N)N
• InChI: InChI=1S/2C15H23N3O2.H2O4S/c2*1-19-12-6-5-11(9-13(12)20-2)15(7-3-4-8-15)10-18-14(16)17;1-5(2,3)4/h2*5-6,9H,3-4,7-8,10H2,1-2H3,(H4,16,17,18);(H2,1,2,3,4)
• InChIKey: BYIFIOYBWQRVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(1-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}guanidine); sulfuric acid
• IUPAC传统名: bis(1-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}guanidine); sulfuric acid

登记号

• PubChem SID: 164249081
• PubChem CID: 71753144

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5084955
• LogD (pH = 7.4): -0.50722516
• Log P: 1.9069473
• 摩尔折射率: 89.1969 cm^3
• 极化性: 30.44619 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 0,5 H2SO4
• 分类: Derivatives & analogs of Natural Compounds