C222H416N8O14 — CID 165099074
[(6Z,15Z)-11-[(Z)-dec-4-enyl]docosa-6,15-dien-10-yl] N-[3-(dimethylamino)propyl]carbamate;[(6Z,15Z)-11-[(Z)-dec-4-enyl]henicosa-6,15-dien-10-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate;[(6Z,16Z)-12-[(Z)-dec-4-enyl]-12-hydroxydocosa-6,16-dien-11-yl] 4-(dimethylamino)butanoate;[(6Z,16Z)-12-[(Z)-dec-4-enyl]-12-hydroxydocosa-6,16-dien-11-yl] 3-(dimethylamino)propanoate;[(6Z,14Z)-11-[(Z)-non-3-enyl]icosa-6,14-dien-10-yl] 4-(dimethylamino)butanoate;[(6Z,14Z)-11-[(Z)-non-3-enyl]icosa-6,14-dien-10-yl] 5-(dimethylamino)pentanoate (PubChem CID 165099074) has the molecular formula C222H416N8O14 and a molecular weight of 3421.81 g/mol. Its IUPAC name is [(6Z,15Z)-11-[(Z)-dec-4-enyl]docosa-6,15-dien-10-yl] N-[3-(dimethylamino)propyl]carbamate;[(6Z,15Z)-11-[(Z)-dec-4-enyl]henicosa-6,15-dien-10-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate;[(6Z,16Z)-12-[(Z)-dec-4-enyl]-12-hydroxydocosa-6,16-dien-11-yl] 4-(dimethylamino)butanoate;[(6Z,16Z)-12-[(Z)-dec-4-enyl]-12-hydroxydocosa-6,16-dien-11-yl] 3-(dimethylamino)propanoate;[(6Z,14Z)-11-[(Z)-non-3-enyl]icosa-6,14-dien-10-yl] 4-(dimethylamino)butanoate;[(6Z,14Z)-11-[(Z)-non-3-enyl]icosa-6,14-dien-10-yl] 5-(dimethylamino)pentanoate.
| Compound Name | [(6Z,15Z)-11-[(Z)-dec-4-enyl]docosa-6,15-dien-10-yl] N-[3-(dimethylamino)propyl]carbamate;[(6Z,15Z)-11-[(Z)-dec-4-enyl]henicosa-6,15-dien-10-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate;[(6Z,16Z)-12-[(Z)-dec-4-enyl]-12-hydroxydocosa-6,16-dien-11-yl] 4-(dimethylamino)butanoate;[(6Z,16Z)-12-[(Z)-dec-4-enyl]-12-hydroxydocosa-6,16-dien-11-yl] 3-(dimethylamino)propanoate;[(6Z,14Z)-11-[(Z)-non-3-enyl]icosa-6,14-dien-10-yl] 4-(dimethylamino)butanoate;[(6Z,14Z)-11-[(Z)-non-3-enyl]icosa-6,14-dien-10-yl] 5-(dimethylamino)pentanoate |
|---|---|
| PubChem CID | 165099074 |
| Molecular Formula | C222H416N8O14 |
| Molecular Weight | 3421.81 g/mol |
| Exact Mass | 3419.21 |
| IUPAC Name | [(6Z,15Z)-11-[(Z)-dec-4-enyl]docosa-6,15-dien-10-yl] N-[3-(dimethylamino)propyl]carbamate;[(6Z,15Z)-11-[(Z)-dec-4-enyl]henicosa-6,15-dien-10-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate;[(6Z,16Z)-12-[(Z)-dec-4-enyl]-12-hydroxydocosa-6,16-dien-11-yl] 4-(dimethylamino)butanoate;[(6Z,16Z)-12-[(Z)-dec-4-enyl]-12-hydroxydocosa-6,16-dien-11-yl] 3-(dimethylamino)propanoate;[(6Z,14Z)-11-[(Z)-non-3-enyl]icosa-6,14-dien-10-yl] 4-(dimethylamino)butanoate;[(6Z,14Z)-11-[(Z)-non-3-enyl]icosa-6,14-dien-10-yl] 5-(dimethylamino)pentanoate |
| SMILES | CCCCC/C=C\CCC(CC/C=C\CCCCC)C(CC/C=C\CCCCC)OC(=O)CCCCN(C)C.CCCCC/C=C\CCC(CC/C=C\CCCCC)C(CC/C=C\CCCCC)OC(=O)CCCN(C)C.CCCCC/C=C\CCCC(CCC/C=C\CCCCC)C(CC/C=C\CCCCC)OC(=O)N(C)CCCN(C)C.CCCCC/C=C\CCCC(CCC/C=C\CCCCCC)C(CC/C=C\CCCCC)OC(=O)NCCCN(C)C.CCCCC/C=C\CCCC(OC(=O)CCCN(C)C)C(O)(CCC/C=C\CCCCC)CCC/C=C\CCCCC.CCCCC/C=C\CCCC(OC(=O)CCN(C)C)C(O)(CCC/C=C\CCCCC)CCC/C=C\CCCCC |
| InChI | InChI=1S/2C38H72N2O2.C38H71NO3.C37H69NO3.C36H67NO2.C35H65NO2/c1-7-10-13-16-19-22-24-27-31-36(32-28-25-23-20-17-14-11-8-2)37(33-29-26-21-18-15-12-9-3)42-38(41)40(6)35-30-34-39(4)5;1-6-9-12-15-18-20-23-25-28-32-36(31-27-24-22-19-16-13-10-7-2)37(33-29-26-21-17-14-11-8-3)42-38(41)39-34-30-35-40(4)5;1-6-9-12-15-18-21-24-27-31-36(42-37(40)32-30-35-39(4)5)38(41,33-28-25-22-19-16-13-10-7-2)34-29-26-23-20-17-14-11-8-3;1-6-9-12-15-18-21-24-27-30-35(41-36(39)31-34-38(4)5)37(40,32-28-25-22-19-16-13-10-7-2)33-29-26-23-20-17-14-11-8-3;1-6-9-12-15-18-21-24-29-34(30-25-22-19-16-13-10-7-2)35(31-26-23-20-17-14-11-8-3)39-36(38)32-27-28-33-37(4)5;1-6-9-12-15-18-21-24-28-33(29-25-22-19-16-13-10-7-2)34(30-26-23-20-17-14-11-8-3)38-35(37)31-27-32-36(4)5/h19-23,26,36-37H,7-18,24-25,27-35H2,1-6H3;19-23,26,36-37H,6-18,24-25,27-35H2,1-5H3,(H,39,41);18-23,36,41H,6-17,24-35H2,1-5H3;18-23,35,40H,6-17,24-34H2,1-5H3;18-23,34-35H,6-17,24-33H2,1-5H3;18-23,33-34H,6-17,24-32H2,1-5H3/b2*22-19-,23-20-,26-21-;4*21-18-,22-19-,23-20- |
| InChIKey | YABBYGZQJKJBPP-URGSVGNMSA-N |
| XLogP | 66.09 |
| TPSA | 232.97 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 173 |
| Heavy Atoms | 244 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3421.81 |
| LogP ≤ 5 | 66.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 20 |
| 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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