TJH
Summary
| Name: | 2-({2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}amino)-5-hydroxynaphthalene-1,4-dione |
| Formula: | C25 H22 Cl N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 447.913 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}amino)-5-hydroxynaphthalene-1,4-dione |
| OpenEye OEToolkits | 1.9.2 | 2-[2-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-5-oxidanyl-naphthalene-1,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C(C(=O)c2cccc(O)c12)NCCNc3c5c(nc4c3CCCC4)cc(Cl)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C25H22ClN3O3/c26-14-8-9-16-19(12-14)29-18-6-2-1-4-15(18)24(16)28-11-10-27-20-13-22(31)23-17(25(20)32)5-3-7-21(23)30/h3,5,7-9,12-13,27,30H,1-2,4,6,10-11H2,(H,28,29) |
| InChIKey | InChI | 1.03 | QOYHHKMVCBONOU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cccc2C(=O)C(=CC(=O)c12)NCCNc3c4CCCCc4nc5cc(Cl)ccc35 |
| SMILES | CACTVS | 3.385 | Oc1cccc2C(=O)C(=CC(=O)c12)NCCNc3c4CCCCc4nc5cc(Cl)ccc35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(c(c1)O)C(=O)C=C(C2=O)NCCNc3c4ccc(cc4nc5c3CCCC5)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(c(c1)O)C(=O)C=C(C2=O)NCCNc3c4ccc(cc4nc5c3CCCC5)Cl |
