ZW0
Summary
| Name: | 6-[[4-[(6-carboxypyridin-2-yl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid |
| Formula: | C23 H31 N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 521.587 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-[[4-[(6-carboxypyridin-2-yl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H31N5O7S/c29-22(30)20-6-1-4-18(24-20)16-27-11-9-26(8-3-15-36(33,34)35)10-12-28(14-13-27)17-19-5-2-7-21(25-19)23(31)32/h1-2,4-7H,3,8-17H2,(H,29,30)(H,31,32)(H,33,34,35) |
| InChIKey | InChI | 1.06 | YYZIWWSBAADROW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(CN2CCN(CCC[S](O)(=O)=O)CCN(CC2)Cc3cccc(n3)C(O)=O)n1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(CN2CCN(CCC[S](O)(=O)=O)CCN(CC2)Cc3cccc(n3)C(O)=O)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(nc(c1)C(=O)O)CN2CCN(CCN(CC2)Cc3cccc(n3)C(=O)O)CCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(nc(c1)C(=O)O)CN2CCN(CCN(CC2)Cc3cccc(n3)C(=O)O)CCCS(=O)(=O)O |
