A1JKR
Summary
| Name: | 2-[[4-[3-[3-[4-[(2-carboxyphenyl)amino]-2-chloranyl-phenoxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-chloranyl-phenyl]amino]benzoic acid |
| Formula: | C34 H35 Cl2 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 668.564 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[4-[3-[3-[4-[(2-carboxyphenyl)amino]-2-chloranyl-phenoxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-chloranyl-phenyl]amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H35Cl2N3O7/c35-27-21-23(37-29-9-3-1-7-25(29)33(41)42)11-13-31(27)45-19-5-15-39(17-18-40)16-6-20-46-32-14-12-24(22-28(32)36)38-30-10-4-2-8-26(30)34(43)44/h1-4,7-14,21-22,37-38,40H,5-6,15-20H2,(H,41,42)(H,43,44) |
| InChIKey | InChI | 1.06 | LSCCJHCDMCYODT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCN(CCCOc1ccc(Nc2ccccc2C(O)=O)cc1Cl)CCCOc3ccc(Nc4ccccc4C(O)=O)cc3Cl |
| SMILES | CACTVS | 3.385 | OCCN(CCCOc1ccc(Nc2ccccc2C(O)=O)cc1Cl)CCCOc3ccc(Nc4ccccc4C(O)=O)cc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(=O)O)Nc2ccc(c(c2)Cl)OCCCN(CCCOc3ccc(cc3Cl)Nc4ccccc4C(=O)O)CCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(=O)O)Nc2ccc(c(c2)Cl)OCCCN(CCCOc3ccc(cc3Cl)Nc4ccccc4C(=O)O)CCO |
