IYI
Summary
| Name: | [9-[2-carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
| Formula: | C35 H42 F3 N4 O8 S |
| Formal charge: | 1 |
| Formula weight: | 735.79 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [9-[2-carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H41F3N4O8S/c1-41(2)24-9-12-27-30(21-24)50-31-22-25(42(3)4)10-13-28(31)32(27)29-20-23(8-11-26(29)34(44)45)33(43)39-15-17-49-19-18-48-16-7-5-6-14-40-51(46,47)35(36,37)38/h8-13,20-22,40H,5-7,14-19H2,1-4H3,(H-,39,43,44,45)/p+1 |
| InChIKey | InChI | 1.06 | QNUHBXCAJKIQSP-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCN[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)NCCOCCOCCCCCN[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)NCCOCCOCCCCCNS(=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)NCCOCCOCCCCCNS(=O)(=O)C(F)(F)F |
