nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate

C246H475N9O24S2 — CID 159425682

About nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate

nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate (PubChem CID 159425682) has the molecular formula C246H475N9O24S2 and a molecular weight of 4007.68 g/mol. Its IUPAC name is nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate.

Molecular Properties

• Compound Name: nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate
• PubChem CID: 159425682
• Molecular Formula: C246H475N9O24S2
• Molecular Weight: 4007.68 g/mol
• Exact Mass: 4004.57
• IUPAC Name: nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate
• SMILES: CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=O)CC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=S)CC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=S)N(C)C.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1ccc(=O)[nH]c1=O.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC)CCCCC(=O)N(C)C
• InChI: InChI=1S/C50H98N2O5.C49H91N3O6.C49H96N2O4S.C49H95NO5.C49H95NO4S/c1-6-9-12-15-18-23-30-39-47(38-29-22-17-14-11-8-3)57-50(55)42-32-25-21-27-35-44-52(45-36-33-40-48(53)51(4)5)43-34-26-20-24-31-41-49(54)56-46-37-28-19-16-13-10-7-2;1-4-7-10-13-16-25-32-44-57-47(54)36-28-21-17-23-30-39-51(41-33-42-52-43-38-46(53)50-49(52)56)40-31-24-18-22-29-37-48(55)58-45(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3;1-6-9-12-15-18-27-36-45-54-48(52)40-30-23-19-25-33-42-51(44-35-32-39-47(56)50(4)5)43-34-26-20-24-31-41-49(53)55-46(37-28-21-16-13-10-7-2)38-29-22-17-14-11-8-3;1-5-9-12-15-18-27-36-45-54-48(52)40-30-23-19-25-33-42-50(44-35-32-37-46(51)8-4)43-34-26-20-24-31-41-49(53)55-47(38-28-21-16-13-10-6-2)39-29-22-17-14-11-7-3;1-5-9-12-15-18-27-36-45-53-48(51)40-30-23-19-25-33-42-50(44-35-32-39-47(55)8-4)43-34-26-20-24-31-41-49(52)54-46(37-28-21-16-13-10-6-2)38-29-22-17-14-11-7-3/h47H,6-46H2,1-5H3;38,43,45H,4-37,39-42,44H2,1-3H3,(H,50,53,56);46H,6-45H2,1-5H3;47H,5-45H2,1-4H3;46H,5-45H2,1-4H3
• InChIKey: LQHXRUHEOURKAH-UHFFFAOYSA-N
• XLogP: 72.13
• TPSA: 374.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 222
• Heavy Atoms: 281
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4007.68
LogP ≤ 5	72.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate?

The IUPAC name of nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate (CID 159425682) is nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate.

What is the SMILES notation for nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate?

The canonical SMILES for nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=O)CC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=S)CC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=S)N(C)C.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1ccc(=O)[nH]c1=O.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC)CCCCC(=O)N(C)C.

What is the InChIKey of nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate?

The InChIKey is LQHXRUHEOURKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98N2O5.C49H91N3O6.C49H96N2O4S.C49H95NO5.C49H95NO4S/c1-6-9-12-15-18-23-30-39-47(38-29-22-17-14-11-8-3)57-50(55)42-32-25-21-27-35-44-52(45-36-33-40-48(53)51(4)5)43-34-26-20-24-31-41-49(54)56-46-37-28-19-16-13-10-7-2;1-4-7-10-13-16-25-32-44-57-47(54)36-28-21-17-23-30-39-51(41-33-42-52-43-38-46(53)50-49(52)56)40-31-24-18-22-29-37-48(55)58-45(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3;1-6-9-12-15-18-27-36-45-54-48(52)40-30-23-19-25-33-42-51(44-35-32-39-47(56)50(4)5)43-34-26-20-24-31-41-49(53)55-46(37-28-21-16-13-10-7-2)38-29-22-17-14-11-8-3;1-5-9-12-15-18-27-36-45-54-48(52)40-30-23-19-25-33-42-50(44-35-32-37-46(51)8-4)43-34-26-20-24-31-41-49(53)55-47(38-28-21-16-13-10-6-2)39-29-22-17-14-11-7-3;1-5-9-12-15-18-27-36-45-53-48(51)40-30-23-19-25-33-42-50(44-35-32-39-47(55)8-4)43-34-26-20-24-31-41-49(52)54-46(37-28-21-16-13-10-6-2)38-29-22-17-14-11-7-3/h47H,6-46H2,1-5H3;38,43,45H,4-37,39-42,44H2,1-3H3,(H,50,53,56);46H,6-45H2,1-5H3;47H,5-45H2,1-4H3;46H,5-45H2,1-4H3.

What are the key properties of nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate?

nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate has a molecular weight of 4007.68 g/mol, XLogP of 72.13, 222 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate is sourced from PubChem (CID 159425682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).