AG8
Summary
| Name: | S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate |
| Formula: | C19 H37 N O6 P2 S |
| Formal charge: | 0 |
| Formula weight: | 469.513 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate |
| OpenEye OEToolkits | 1.7.0 | [(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyl-tetradeca-2,6,10-trienyl]sulfanyl-phosphonooxy-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(OP(=O)(O)SC/C=C(/CC\C=C(/C)CC\C=C(/C)CCCN(C)C)C)O |
| SMILES_CANONICAL | CACTVS | 3.370 | CN(C)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CS[P](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | CN(C)CCCC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C/C(=C\CC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)O)/C)/C)/CCCN(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)CCCN(C)C |
| InChI | InChI | 1.03 | InChI=1S/C19H37NO6P2S/c1-17(9-6-11-18(2)13-8-15-20(4)5)10-7-12-19(3)14-16-29-28(24,25)26-27(21,22)23/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b17-10+,18-11+,19-14+ |
| InChIKey | InChI | 1.03 | WNRLOKILDUQQLN-WNWLUAIZSA-N |
