bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate

C305H593N7O32 — CID 164971354

About bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate

bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate (PubChem CID 164971354) has the molecular formula C305H593N7O32 and a molecular weight of 4871.12 g/mol. Its IUPAC name is bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate.

Molecular Properties

• Compound Name: bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate
• PubChem CID: 164971354
• Molecular Formula: C305H593N7O32
• Molecular Weight: 4871.12 g/mol
• Exact Mass: 4867.50
• IUPAC Name: bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate
• SMILES: CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCCN1CCCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN1CCCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CN1CCCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN(C)C(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN(CC)CC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN1CCN(C)CC1
• InChI: InChI=1S/C52H102N2O5.C51H97NO6.C51H99NO5.2C51H101NO5.C49H93NO6/c1-6-10-20-30-48(31-21-11-7-2)38-46-58-51(55)36-26-18-14-16-24-34-50(57-45-29-28-40-54-43-41-53(5)42-44-54)35-25-17-15-19-27-37-52(56)59-47-39-49(32-22-12-8-3)33-23-13-9-4;1-5-9-19-30-46(31-20-10-6-2)39-44-56-49(53)36-25-17-13-15-23-34-48(58-51(55)38-29-43-52-41-27-28-42-52)35-24-16-14-18-26-37-50(54)57-45-40-47(32-21-11-7-3)33-22-12-8-4;1-5-9-21-33-47(34-22-10-6-2)45-50(53)56-43-30-19-15-13-17-25-37-49(55-42-32-29-41-52-39-27-28-40-52)38-26-18-14-16-20-31-44-57-51(54)46-48(35-23-11-7-3)36-24-12-8-4;1-8-12-22-32-47(33-23-13-9-2)40-44-56-50(53)38-28-20-16-18-26-36-49(55-43-31-30-42-52(7)46(5)6)37-27-19-17-21-29-39-51(54)57-45-41-48(34-24-14-10-3)35-25-15-11-4;1-7-13-23-33-47(34-24-14-8-2)41-45-56-50(53)39-29-21-17-19-27-37-49(55-44-32-31-43-52(11-5)12-6)38-28-20-18-22-30-40-51(54)57-46-42-48(35-25-15-9-3)36-26-16-10-4;1-5-9-19-29-44(30-20-10-6-2)37-41-54-47(51)35-25-17-13-15-23-33-46(56-49(53)43-50-39-27-28-40-50)34-24-16-14-18-26-36-48(52)55-42-38-45(31-21-11-7-3)32-22-12-8-4/h48-50H,6-47H2,1-5H3;46-48H,5-45H2,1-4H3;47-49H,5-46H2,1-4H3;46-49H,8-45H2,1-7H3;47-49H,7-46H2,1-6H3;44-46H,5-43H2,1-4H3
• InChIKey: DDYCJAWAQADOTH-UHFFFAOYSA-N
• XLogP: 88.69
• TPSA: 427.80 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 263
• Heavy Atoms: 344
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4871.12
LogP ≤ 5	88.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

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) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate?

The IUPAC name of bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate (CID 164971354) is bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate.

What is the SMILES notation for bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate?

The canonical SMILES for bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCCN1CCCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN1CCCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CN1CCCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN(C)C(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN(CC)CC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN1CCN(C)CC1.

What is the InChIKey of bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate?

The InChIKey is DDYCJAWAQADOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N2O5.C51H97NO6.C51H99NO5.2C51H101NO5.C49H93NO6/c1-6-10-20-30-48(31-21-11-7-2)38-46-58-51(55)36-26-18-14-16-24-34-50(57-45-29-28-40-54-43-41-53(5)42-44-54)35-25-17-15-19-27-37-52(56)59-47-39-49(32-22-12-8-3)33-23-13-9-4;1-5-9-19-30-46(31-20-10-6-2)39-44-56-49(53)36-25-17-13-15-23-34-48(58-51(55)38-29-43-52-41-27-28-42-52)35-24-16-14-18-26-37-50(54)57-45-40-47(32-21-11-7-3)33-22-12-8-4;1-5-9-21-33-47(34-22-10-6-2)45-50(53)56-43-30-19-15-13-17-25-37-49(55-42-32-29-41-52-39-27-28-40-52)38-26-18-14-16-20-31-44-57-51(54)46-48(35-23-11-7-3)36-24-12-8-4;1-8-12-22-32-47(33-23-13-9-2)40-44-56-50(53)38-28-20-16-18-26-36-49(55-43-31-30-42-52(7)46(5)6)37-27-19-17-21-29-39-51(54)57-45-41-48(34-24-14-10-3)35-25-15-11-4;1-7-13-23-33-47(34-24-14-8-2)41-45-56-50(53)39-29-21-17-19-27-37-49(55-44-32-31-43-52(11-5)12-6)38-28-20-18-22-30-40-51(54)57-46-42-48(35-25-15-9-3)36-26-16-10-4;1-5-9-19-29-44(30-20-10-6-2)37-41-54-47(51)35-25-17-13-15-23-33-46(56-49(53)43-50-39-27-28-40-50)34-24-16-14-18-26-36-48(52)55-42-38-45(31-21-11-7-3)32-22-12-8-4/h48-50H,6-47H2,1-5H3;46-48H,5-45H2,1-4H3;47-49H,5-46H2,1-4H3;46-49H,8-45H2,1-7H3;47-49H,7-46H2,1-6H3;44-46H,5-43H2,1-4H3.

What are the key properties of bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate?

bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate has a molecular weight of 4871.12 g/mol, XLogP of 88.69, 263 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate is sourced from PubChem (CID 164971354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).