F2H
Summary
| Name: | 4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate |
| Formula: | C35 H22 N4 O15 S4 |
| Formal charge: | -4 |
| Formula weight: | 866.827 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H26N4O15S4/c40-33(38-25-13-15-27(55(43,44)45)23-9-3-11-29(31(23)25)57(49,50)51)19-5-1-7-21(17-19)36-35(42)37-22-8-2-6-20(18-22)34(41)39-26-14-16-28(56(46,47)48)24-10-4-12-30(32(24)26)58(52,53)54/h1-18H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4 |
| InChIKey | InChI | 1.03 | DKTDCAGZLFSGDS-UHFFFAOYSA-J |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-][S](=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4ccc(c5cccc(c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2)c6c1cccc6[S]([O-])(=O)=O |
| SMILES | CACTVS | 3.385 | [O-][S](=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4ccc(c5cccc(c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2)c6c1cccc6[S]([O-])(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)Nc5ccc(c6c5c(ccc6)S(=O)(=O)[O-])S(=O)(=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)Nc5ccc(c6c5c(ccc6)S(=O)(=O)[O-])S(=O)(=O)[O-] |
