bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate

C257H497N5O28 — CID 164985881

About bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate

bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate (PubChem CID 164985881) has the molecular formula C257H497N5O28 and a molecular weight of 4105.81 g/mol. Its IUPAC name is bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate.

Molecular Properties

• Compound Name: bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate
• PubChem CID: 164985881
• Molecular Formula: C257H497N5O28
• Molecular Weight: 4105.81 g/mol
• Exact Mass: 4102.76
• IUPAC Name: bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate
• SMILES: CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)COCCCCN(CC)CC.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)COCCCN(C)C(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC1(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCC(CCN2CCCC2)O1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC1(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCC(CCN2CCCCC2)O1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CN1CCCC1
• InChI: InChI=1S/C52H99NO6.C52H103NO5.2C51H97NO6.C51H101NO5/c1-5-9-20-30-47(31-21-10-6-2)37-44-56-50(54)34-24-15-13-17-26-39-52(58-46-49(59-52)36-43-53-41-28-19-29-42-53)40-27-18-14-16-25-35-51(55)57-45-38-48(32-22-11-7-3)33-23-12-8-4;1-7-13-25-35-48(36-26-14-8-2)45-51(54)57-43-32-23-19-17-21-29-39-50(47-56-42-34-31-41-53(11-5)12-6)40-30-22-18-20-24-33-44-58-52(55)46-49(37-27-15-9-3)38-28-16-10-4;1-5-9-19-29-46(30-20-10-6-2)36-43-55-49(53)33-23-15-13-17-25-38-51(57-45-48(58-51)35-42-52-40-27-28-41-52)39-26-18-14-16-24-34-50(54)56-44-37-47(31-21-11-7-3)32-22-12-8-4;1-5-9-21-31-46(32-22-10-6-2)39-43-56-49(53)37-27-19-15-13-17-25-35-48(58-51(55)45-52-41-29-30-42-52)36-26-18-14-16-20-28-38-50(54)57-44-40-47(33-23-11-7-3)34-24-12-8-4;1-8-12-24-33-47(34-25-13-9-2)43-50(53)56-41-30-22-18-16-20-28-37-49(45-55-40-32-39-52(7)46(5)6)38-29-21-17-19-23-31-42-57-51(54)44-48(35-26-14-10-3)36-27-15-11-4/h47-49H,5-46H2,1-4H3;48-50H,7-47H2,1-6H3;2*46-48H,5-45H2,1-4H3;46-49H,8-45H2,1-7H3
• InChIKey: GDQZDORZESLAGG-UHFFFAOYSA-N
• XLogP: 74.83
• TPSA: 360.88 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 217
• Heavy Atoms: 290
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4105.81
LogP ≤ 5	74.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate?

The IUPAC name of bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate (CID 164985881) is bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate.

What is the SMILES notation for bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate?

The canonical SMILES for bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)COCCCCN(CC)CC.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)COCCCN(C)C(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC1(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCC(CCN2CCCC2)O1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC1(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCC(CCN2CCCCC2)O1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CN1CCCC1.

What is the InChIKey of bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate?

The InChIKey is GDQZDORZESLAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H99NO6.C52H103NO5.2C51H97NO6.C51H101NO5/c1-5-9-20-30-47(31-21-10-6-2)37-44-56-50(54)34-24-15-13-17-26-39-52(58-46-49(59-52)36-43-53-41-28-19-29-42-53)40-27-18-14-16-25-35-51(55)57-45-38-48(32-22-11-7-3)33-23-12-8-4;1-7-13-25-35-48(36-26-14-8-2)45-51(54)57-43-32-23-19-17-21-29-39-50(47-56-42-34-31-41-53(11-5)12-6)40-30-22-18-20-24-33-44-58-52(55)46-49(37-27-15-9-3)38-28-16-10-4;1-5-9-19-29-46(30-20-10-6-2)36-43-55-49(53)33-23-15-13-17-25-38-51(57-45-48(58-51)35-42-52-40-27-28-41-52)39-26-18-14-16-24-34-50(54)56-44-37-47(31-21-11-7-3)32-22-12-8-4;1-5-9-21-31-46(32-22-10-6-2)39-43-56-49(53)37-27-19-15-13-17-25-35-48(58-51(55)45-52-41-29-30-42-52)36-26-18-14-16-20-28-38-50(54)57-44-40-47(33-23-11-7-3)34-24-12-8-4;1-8-12-24-33-47(34-25-13-9-2)43-50(53)56-41-30-22-18-16-20-28-37-49(45-55-40-32-39-52(7)46(5)6)38-29-21-17-19-23-31-42-57-51(54)44-48(35-26-14-10-3)36-27-15-11-4/h47-49H,5-46H2,1-4H3;48-50H,7-47H2,1-6H3;2*46-48H,5-45H2,1-4H3;46-49H,8-45H2,1-7H3.

What are the key properties of bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate?

bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate has a molecular weight of 4105.81 g/mol, XLogP of 74.83, 217 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate is sourced from PubChem (CID 164985881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).