C318H598N6O36 — CID 165094923
bis[(Z)-5-butylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis(5-butylnonyl) 11-[4-(dimethylamino)butanoyloxy]henicosanedioate;bis[(Z)-4-hexyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-hexylundec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-pentyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-4-pentylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate (PubChem CID 165094923) has the molecular formula C318H598N6O36 and a molecular weight of 5082.29 g/mol. Its IUPAC name is bis[(Z)-5-butylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis(5-butylnonyl) 11-[4-(dimethylamino)butanoyloxy]henicosanedioate;bis[(Z)-4-hexyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-hexylundec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-pentyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-4-pentylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate.
| Compound Name | bis[(Z)-5-butylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis(5-butylnonyl) 11-[4-(dimethylamino)butanoyloxy]henicosanedioate;bis[(Z)-4-hexyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-hexylundec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-pentyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-4-pentylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate |
|---|---|
| PubChem CID | 165094923 |
| Molecular Formula | C318H598N6O36 |
| Molecular Weight | 5082.29 g/mol |
| Exact Mass | 5078.51 |
| IUPAC Name | bis[(Z)-5-butylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis(5-butylnonyl) 11-[4-(dimethylamino)butanoyloxy]henicosanedioate;bis[(Z)-4-hexyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-hexylundec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-pentyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-4-pentylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate |
| SMILES | CCCCC(C/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CC(CCCC)CCCC)OC(=O)CCCN(C)C)CCCC.CCCCC(CCCC)CCCCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCCCC(CCCC)CCCC)OC(=O)CCCN(C)C.CCCCCC(/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\C(CCCCC)CCCCC)OC(=O)CCCN(C)C)CCCCC.CCCCCC(C/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CC(CCCCC)CCCCC)OC(=O)CCCN(C)C)CCCCC.CCCCCCC(/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\C(CCCCCC)CCCCCC)OC(=O)CCCN(C)C)CCCCCC.CCCCCCC(C/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CC(CCCCCC)CCCCCC)OC(=O)CCCN(C)C)CCCCCC |
| InChI | InChI=1S/C57H107NO6.C55H103NO6.C53H103NO6.C53H99NO6.C51H95NO6.C49H91NO6/c1-7-11-15-25-38-52(39-26-16-12-8-2)42-33-35-50-62-55(59)46-31-23-19-21-29-44-54(64-57(61)48-37-49-58(5)6)45-30-22-20-24-32-47-56(60)63-51-36-34-43-53(40-27-17-13-9-3)41-28-18-14-10-4;1-7-11-15-25-36-50(37-26-16-12-8-2)40-34-48-60-53(57)44-31-23-19-21-29-42-52(62-55(59)46-33-47-56(5)6)43-30-22-20-24-32-45-54(58)61-49-35-41-51(38-27-17-13-9-3)39-28-18-14-10-4;1-7-11-34-48(35-12-8-2)38-29-31-46-58-51(55)42-27-23-19-15-17-21-25-40-50(60-53(57)44-33-45-54(5)6)41-26-22-18-16-20-24-28-43-52(56)59-47-32-30-39-49(36-13-9-3)37-14-10-4;1-7-11-21-34-48(35-22-12-8-2)38-29-31-46-58-51(55)42-27-19-15-17-25-40-50(60-53(57)44-33-45-54(5)6)41-26-18-16-20-28-43-52(56)59-47-32-30-39-49(36-23-13-9-3)37-24-14-10-4;1-7-11-21-32-46(33-22-12-8-2)36-30-44-56-49(53)40-27-19-15-17-25-38-48(58-51(55)42-29-43-52(5)6)39-26-18-16-20-28-41-50(54)57-45-31-37-47(34-23-13-9-3)35-24-14-10-4;1-7-11-30-44(31-12-8-2)34-25-27-42-54-47(51)38-23-19-15-17-21-36-46(56-49(53)40-29-41-50(5)6)37-22-18-16-20-24-39-48(52)55-43-28-26-35-45(32-13-9-3)33-14-10-4/h33-36,52-54H,7-32,37-51H2,1-6H3;34-35,40-41,50-52H,7-33,36-39,42-49H2,1-6H3;48-50H,7-47H2,1-6H3;29-32,48-50H,7-28,33-47H2,1-6H3;30-31,36-37,46-48H,7-29,32-35,38-45H2,1-6H3;25-28,44-46H,7-24,29-43H2,1-6H3/b35-33-,36-34-;40-34-,41-35-;;31-29-,32-30-;36-30-,37-31-;27-25-,28-26- |
| InChIKey | XIGXBKBKXZGTHW-DSBKCUAISA-N |
| XLogP | 91.85 |
| TPSA | 492.84 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 272 |
| Heavy Atoms | 360 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5082.29 |
| LogP ≤ 5 | 91.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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