ILJ
概要
| 表記: | (E)-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium |
| 別名: | HaloTag with TRaQ-G-ctrl ligand |
| 組成式: | C34 H43 Cl N3 O5 Si |
| 電荷: | 1 |
| 化学式量: | 637.261 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (~{E})-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C34H42ClN3O5Si/c1-37-25-10-13-28-31(22-25)44(2,3)30-21-24(36)9-12-27(30)32(28)29-20-23(8-11-26(29)34(40)41)33(39)38-15-17-43-19-18-42-16-7-5-4-6-14-35/h8-13,20-22H,4-7,14-19,36H2,1-3H3,(H,38,39)(H,40,41)/p+1/b37-25+ |
| InChIKey | InChI | 1.06 | HVINIPVEAAMTAU-AUGOTPMTSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[NH+]=C1C=CC2=C(c3cc(ccc3C(O)=O)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1 |
| SMILES | CACTVS | 3.385 | C[NH+]=C1C=CC2=C(c3cc(ccc3C(O)=O)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/[NH+]=C/1\C=CC2=C(c3ccc(cc3[Si](C2=C1)(C)C)N)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[NH+]=C1C=CC2=C(c3ccc(cc3[Si](C2=C1)(C)C)N)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl |
