IYE
Summary
| Name: | [9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
| Formula: | C34 H40 F3 N4 O8 S |
| Formal charge: | 1 |
| Formula weight: | 721.764 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H39F3N4O8S/c1-40(2)23-8-11-26-29(20-23)49-30-21-24(41(3)4)9-12-27(30)31(26)28-19-22(7-10-25(28)33(43)44)32(42)38-14-16-48-18-17-47-15-6-5-13-39-50(45,46)34(35,36)37/h7-12,19-21,39H,5-6,13-18H2,1-4H3,(H-,38,42,43,44)/p+1 |
| InChIKey | InChI | 1.06 | CKSQAQHVRBNIHM-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](=O)(=O)C(F)(F)F)=[N+](C)C)c1 |
| SMILES | CACTVS | 3.385 | CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](=O)(=O)C(F)(F)F)=[N+](C)C)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(=O)C(F)(F)F |
