sodium 5-carboxy-2-[(1E,3E,5E)-7-[(2E)-5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium

• ChemBase编号: 162412
• 分子式: C37H43N2NaO10S2
• 平均质量: 762.86449
• 单一同位素质量: 762.22568187
• SMILES: c1cc(cc2c1[N+](=C(C2(C)C)/C=C/C=C/C=C/C=C/1\C(c2c(N1CCCCS(=O)(=O)[O-])ccc(c2)C(=O)O)(C)C)CCCCS(=O)(=O)[O-])C(=O)O.[Na+]
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C=C\C1=[N+](CCCCS(=O)(=O)[O-])c3c(C1(C)C)cc(cc3)C(=O)O)/N2CCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C37H44N2O10S2.Na/c1-36(2)28-24-26(34(40)41)16-18-30(28)38(20-10-12-22-50(44,45)46)32(36)14-8-6-5-7-9-15-33-37(3,4)29-25-27(35(42)43)17-19-31(29)39(33)21-11-13-23-51(47,48)49;/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49);/q;+1/p-1
• InChIKey: RKUODBYIZYLIDP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 5-carboxy-2-[(1E,3E,5E)-7-[(2E)-5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium
• IUPAC传统名: sodium 5-carboxy-2-[(1E,3E,5E)-7-[(2E)-5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium
• 别名: 5-Carboxy-2-[7-[5-carboxy-1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]-1,3,5-heptatrien-1-yl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium Monosodium Salt; NIR 96005; 1,1'-Bis-(4-sulfobutyl)-indotricarbocyanine-5,5'-dicarboxylic Acid Monosodium Salt;

登记号

• CAS号: 308127-43-7
• PubChem SID: 162256547
• PubChem CID: 71314110

理论计算性质

• Acid pKa: -1.2293676
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): -0.65559655
• LogD (pH = 7.4): -3.9165168
• Log P: 3.6164486
• 摩尔折射率: 210.4951 cm^3
• 极化性: 75.68873 Å^3
• 极化表面积: 195.25 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Dark Yellow Powder

详细说明

Toronto Research Chemicals - B535140

Intermediate in the synthesis of cyanine dyes for fluorescence imaging of tumor hypoxia and as contrast agents for near-IR tumor imaging.

参考文献

• Pavlik, C. et al.; Dyes Pigments 89, 9 (2010)
• Licha, K. et al.; Photochem. Photobiol. 72, 392 (2000)