A4S
Summary
| Name: | (2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate |
| Synonyms: | anilinogeranyl diphosphate |
| Formula: | C16 H25 N O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 405.32 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.7.6 | [(2E)-3,7-dimethyl-8-phenylazanyl-octa-2,6-dienyl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(/CNc1ccccc1)C |
| InChI | InChI | 1.03 | InChI=1S/C16H25NO7P2/c1-14(11-12-23-26(21,22)24-25(18,19)20)7-6-8-15(2)13-17-16-9-4-3-5-10-16/h3-5,8-11,17H,6-7,12-13H2,1-2H3,(H,21,22)(H2,18,19,20)/b14-11+,15-8+ |
| InChIKey | InChI | 1.03 | HODAIPJPJAZJEY-GGQZXFEVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(\CC\C=C(C)\CNc1ccccc1)=C/CO[P](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC(CCC=C(C)CNc1ccccc1)=CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C(=C\COP(=O)(O)OP(=O)(O)O)/CCC=C(C)CNc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNc1ccccc1 |
