bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate

C260H508N6O27 — CID 165064116

About bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate

bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate (PubChem CID 165064116) has the molecular formula C260H508N6O27 and a molecular weight of 4150.94 g/mol. Its IUPAC name is bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate.

Molecular Properties

• Compound Name: bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate
• PubChem CID: 165064116
• Molecular Formula: C260H508N6O27
• Molecular Weight: 4150.94 g/mol
• Exact Mass: 4147.86
• IUPAC Name: bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate
• SMILES: CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCCN(CC)CC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN(C)C(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCCCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCN(C)CC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN1CCOCC1
• InChI: InChI=1S/C53H101NO7.C52H102N2O5.C52H101NO5.C52H103NO5.C51H101NO5/c1-5-9-21-30-48(31-22-10-6-2)39-44-59-51(55)36-27-19-15-13-17-25-34-50(61-53(57)38-29-41-54-42-46-58-47-43-54)35-26-18-14-16-20-28-37-52(56)60-45-40-49(32-23-11-7-3)33-24-12-8-4;1-6-10-20-29-48(30-21-11-7-2)37-45-58-51(55)35-26-18-14-16-24-33-50(47-57-44-28-39-54-42-40-53(5)41-43-54)34-25-17-15-19-27-36-52(56)59-46-38-49(31-22-12-8-3)32-23-13-9-4;1-5-9-20-31-48(32-21-10-6-2)39-45-57-51(54)37-26-17-13-15-24-35-50(47-56-44-30-43-53-41-28-19-29-42-53)36-25-16-14-18-27-38-52(55)58-46-40-49(33-22-11-7-3)34-23-12-8-4;1-7-13-23-33-48(34-24-14-8-2)41-45-57-51(54)39-29-21-17-19-27-37-50(47-56-44-32-31-43-53(11-5)12-6)38-28-20-18-22-30-40-52(55)58-46-42-49(35-25-15-9-3)36-26-16-10-4;1-8-12-22-31-47(32-23-13-9-2)39-43-56-50(53)37-28-20-16-18-26-35-49(45-55-42-30-41-52(7)46(5)6)36-27-19-17-21-29-38-51(54)57-44-40-48(33-24-14-10-3)34-25-15-11-4/h48-50H,5-47H2,1-4H3;48-50H,6-47H2,1-5H3;48-50H,5-47H2,1-4H3;48-50H,7-47H2,1-6H3;46-49H,8-45H2,1-7H3
• InChIKey: RRNCOUZVEXILNW-UHFFFAOYSA-N
• XLogP: 75.04
• TPSA: 354.89 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 225
• Heavy Atoms: 293
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4150.94
LogP ≤ 5	75.04
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) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate?

The IUPAC name of bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate (CID 165064116) is bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate.

What is the SMILES notation for bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate?

The canonical SMILES for bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCCN(CC)CC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN(C)C(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCCCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCN(C)CC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN1CCOCC1.

What is the InChIKey of bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate?

The InChIKey is RRNCOUZVEXILNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H101NO7.C52H102N2O5.C52H101NO5.C52H103NO5.C51H101NO5/c1-5-9-21-30-48(31-22-10-6-2)39-44-59-51(55)36-27-19-15-13-17-25-34-50(61-53(57)38-29-41-54-42-46-58-47-43-54)35-26-18-14-16-20-28-37-52(56)60-45-40-49(32-23-11-7-3)33-24-12-8-4;1-6-10-20-29-48(30-21-11-7-2)37-45-58-51(55)35-26-18-14-16-24-33-50(47-57-44-28-39-54-42-40-53(5)41-43-54)34-25-17-15-19-27-36-52(56)59-46-38-49(31-22-12-8-3)32-23-13-9-4;1-5-9-20-31-48(32-21-10-6-2)39-45-57-51(54)37-26-17-13-15-24-35-50(47-56-44-30-43-53-41-28-19-29-42-53)36-25-16-14-18-27-38-52(55)58-46-40-49(33-22-11-7-3)34-23-12-8-4;1-7-13-23-33-48(34-24-14-8-2)41-45-57-51(54)39-29-21-17-19-27-37-50(47-56-44-32-31-43-53(11-5)12-6)38-28-20-18-22-30-40-52(55)58-46-42-49(35-25-15-9-3)36-26-16-10-4;1-8-12-22-31-47(32-23-13-9-2)39-43-56-50(53)37-28-20-16-18-26-35-49(45-55-42-30-41-52(7)46(5)6)36-27-19-17-21-29-38-51(54)57-44-40-48(33-24-14-10-3)34-25-15-11-4/h48-50H,5-47H2,1-4H3;48-50H,6-47H2,1-5H3;48-50H,5-47H2,1-4H3;48-50H,7-47H2,1-6H3;46-49H,8-45H2,1-7H3.

What are the key properties of bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate?

bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate has a molecular weight of 4150.94 g/mol, XLogP of 75.04, 225 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate is sourced from PubChem (CID 165064116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).