5-[3-(diethylamino)propyl]-3,8-bis[(ethoxycarbonyl)amino]-6-phenylphenanthridin-5-ium chloride

• ChemBase编号: 162290
• 分子式: C32H39ClN4O4
• 平均质量: 579.12946
• 单一同位素质量: 578.26598343
• SMILES: c1(cc2c(cc1)c1c([n+](c2c2ccccc2)CCCN(CC)CC)cc(cc1)NC(=O)OCC)NC(=O)OCC.[Cl-]
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)[n+](CCCN(CC)CC)c(c1c2ccc(c1)NC(=O)OCC)c1ccccc1.[Cl-]
• InChI: InChI=1S/C32H38N4O4.ClH/c1-5-35(6-2)19-12-20-36-29-22-25(34-32(38)40-8-4)16-18-27(29)26-17-15-24(33-31(37)39-7-3)21-28(26)30(36)23-13-10-9-11-14-23;/h9-11,13-18,21-22H,5-8,12,19-20H2,1-4H3,(H,33,37);1H
• InChIKey: AAXMZXKCDUCQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(diethylamino)propyl]-3,8-bis[(ethoxycarbonyl)amino]-6-phenylphenanthridin-5-ium chloride
• IUPAC传统名: 5-[3-(diethylamino)propyl]-3,8-bis[(ethoxycarbonyl)amino]-6-phenylphenanthridin-5-ium chloride
• 别名: 3,8-Bis-ethoxycarbonylamino-5-(3-diethylamino-propyl)-6-phenyl-phenanthridinium Chloride

登记号

• PubChem SID: 162256425
• PubChem CID: 24841142

理论计算性质

• Acid pKa: 12.375699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8201679
• LogD (pH = 7.4): -0.70057017
• Log P: 1.6076252
• 摩尔折射率: 162.7002 cm^3
• 极化性: 64.897896 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow Solid