1-(acetyloxy)-3-[1-(3-{[2,3-bis(acetyloxy)propyl]carbamoyl}-2,4,6-triiodo-5-(2-methoxyacetamido)phenyl)-N-methylformamido]propan-2-yl acetate

• ChemBase编号: 178220
• 分子式: C26H32I3N3O12
• 平均质量: 959.25859
• 单一同位素质量: 958.91201748
• SMILES: c1(c(c(c(c(c1I)C(=O)NCC(COC(=O)C)OC(=O)C)I)NC(=O)COC)I)C(=O)N(CC(COC(=O)C)OC(=O)C)C
• Canonical SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(OC(=O)C)COC(=O)C)c(c(c1I)C(=O)N(CC(OC(=O)C)COC(=O)C)C)I
• InChI: InChI=1S/C26H32I3N3O12/c1-12(33)41-9-16(43-14(3)35)7-30-25(38)19-21(27)20(23(29)24(22(19)28)31-18(37)11-40-6)26(39)32(5)8-17(44-15(4)36)10-42-13(2)34/h16-17H,7-11H2,1-6H3,(H,30,38)(H,31,37)
• InChIKey: VJZHCBDXXCGMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(acetyloxy)-3-[1-(3-{[2,3-bis(acetyloxy)propyl]carbamoyl}-2,4,6-triiodo-5-(2-methoxyacetamido)phenyl)-N-methylformamido]propan-2-yl acetate
• IUPAC传统名: 1-(acetyloxy)-3-[1-(3-{[2,3-bis(acetyloxy)propyl]carbamoyl}-2,4,6-triiodo-5-(2-methoxyacetamido)phenyl)-N-methylformamido]propan-2-yl acetate
• 别名: N1,N3-Bis[2,3-bis(acetyloxy)propyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-N1-methyl-1,3-benzenedicarboxamide; N,N'-Bis(2,3-Dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-N-methyl-1,3-benzenedicarboxamide Tetraacetate; Tetra-O-acetyl Iopromide

登记号

• CAS号: 1246820-70-1
• PubChem SID: 164234130
• PubChem CID: 58140430

理论计算性质

• Acid pKa: 11.090684
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.3196034
• LogD (pH = 7.4): 1.3195211
• Log P: 1.3196046
• 摩尔折射率: 181.4244 cm^3
• 极化性: 70.707695 Å^3
• 极化表面积: 192.94 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - T282520

Protected Iopromide.