bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate

C294H574N10O31 — CID 164952684

About bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate

bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate (PubChem CID 164952684) has the molecular formula C294H574N10O31 and a molecular weight of 4745.87 g/mol. Its IUPAC name is bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate.

Molecular Properties

• Compound Name: bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
• PubChem CID: 164952684
• Molecular Formula: C294H574N10O31
• Molecular Weight: 4745.87 g/mol
• Exact Mass: 4742.36
• IUPAC Name: bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
• SMILES: CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)NC(=O)CN(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCOCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CCN(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CN(C)C(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CN(C)CC
• InChI: InChI=1S/C51H99NO6.C51H99NO5.C49H96N2O5.2C48H94N2O5.C47H92N2O5/c1-5-9-19-28-47(29-20-10-6-2)36-42-57-50(53)34-25-17-13-15-23-32-49(46-56-41-27-38-52-39-44-55-45-40-52)33-24-16-14-18-26-35-51(54)58-43-37-48(30-21-11-7-3)31-22-12-8-4;1-5-9-19-30-47(31-20-10-6-2)38-44-56-50(53)36-25-17-13-15-23-34-49(46-55-43-29-42-52-40-27-28-41-52)35-24-16-14-18-26-37-51(54)57-45-39-48(32-21-11-7-3)33-22-12-8-4;1-8-12-22-30-44(31-23-13-9-2)38-40-55-48(53)36-28-20-16-18-26-34-46(50-47(52)42-51(7)43(5)6)35-27-19-17-21-29-37-49(54)56-41-39-45(32-24-14-10-3)33-25-15-11-4;1-7-11-21-29-43(30-22-12-8-2)38-41-54-47(52)35-27-19-15-17-25-33-45(49-46(51)37-40-50(5)6)34-26-18-16-20-28-36-48(53)55-42-39-44(31-23-13-9-3)32-24-14-10-4;1-7-12-22-30-43(31-23-13-8-2)38-40-54-47(52)36-28-20-16-18-26-34-45(49-46(51)42-50(6)11-5)35-27-19-17-21-29-37-48(53)55-41-39-44(32-24-14-9-3)33-25-15-10-4;1-7-11-23-31-42(32-24-12-8-2)39-46(51)53-37-29-21-17-15-19-27-35-44(48-45(50)41-49(5)6)36-28-20-16-18-22-30-38-54-47(52)40-43(33-25-13-9-3)34-26-14-10-4/h47-49H,5-46H2,1-4H3;47-49H,5-46H2,1-4H3;43-46H,8-42H2,1-7H3,(H,50,52);2*43-45H,7-42H2,1-6H3,(H,49,51);42-44H,7-41H2,1-6H3,(H,48,50)
• InChIKey: ATFUZZHQEWMZLD-UHFFFAOYSA-N
• XLogP: 82.43
• TPSA: 479.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 255
• Heavy Atoms: 335
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4745.87
LogP ≤ 5	82.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

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-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?

The IUPAC name of bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate (CID 164952684) is bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate.

What is the SMILES notation for bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?

The canonical SMILES for bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)NC(=O)CN(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCOCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CCN(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CN(C)C(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CN(C)CC.

What is the InChIKey of bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?

The InChIKey is ATFUZZHQEWMZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99NO6.C51H99NO5.C49H96N2O5.2C48H94N2O5.C47H92N2O5/c1-5-9-19-28-47(29-20-10-6-2)36-42-57-50(53)34-25-17-13-15-23-32-49(46-56-41-27-38-52-39-44-55-45-40-52)33-24-16-14-18-26-35-51(54)58-43-37-48(30-21-11-7-3)31-22-12-8-4;1-5-9-19-30-47(31-20-10-6-2)38-44-56-50(53)36-25-17-13-15-23-34-49(46-55-43-29-42-52-40-27-28-41-52)35-24-16-14-18-26-37-51(54)57-45-39-48(32-21-11-7-3)33-22-12-8-4;1-8-12-22-30-44(31-23-13-9-2)38-40-55-48(53)36-28-20-16-18-26-34-46(50-47(52)42-51(7)43(5)6)35-27-19-17-21-29-37-49(54)56-41-39-45(32-24-14-10-3)33-25-15-11-4;1-7-11-21-29-43(30-22-12-8-2)38-41-54-47(52)35-27-19-15-17-25-33-45(49-46(51)37-40-50(5)6)34-26-18-16-20-28-36-48(53)55-42-39-44(31-23-13-9-3)32-24-14-10-4;1-7-12-22-30-43(31-23-13-8-2)38-40-54-47(52)36-28-20-16-18-26-34-45(49-46(51)42-50(6)11-5)35-27-19-17-21-29-37-48(53)55-41-39-44(32-24-14-9-3)33-25-15-10-4;1-7-11-23-31-42(32-24-12-8-2)39-46(51)53-37-29-21-17-15-19-27-35-44(48-45(50)41-49(5)6)36-28-20-16-18-22-30-38-54-47(52)40-43(33-25-13-9-3)34-26-14-10-4/h47-49H,5-46H2,1-4H3;47-49H,5-46H2,1-4H3;43-46H,8-42H2,1-7H3,(H,50,52);2*43-45H,7-42H2,1-6H3,(H,49,51);42-44H,7-41H2,1-6H3,(H,48,50).

What are the key properties of bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?

bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate has a molecular weight of 4745.87 g/mol, XLogP of 82.43, 255 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate is sourced from PubChem (CID 164952684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).