methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate

C247H493N7O25S2 — CID 161022199

About methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate

methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate (PubChem CID 161022199) has the molecular formula C247H493N7O25S2 and a molecular weight of 4025.82 g/mol. Its IUPAC name is methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate.

Molecular Properties

• Compound Name: methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate
• PubChem CID: 161022199
• Molecular Formula: C247H493N7O25S2
• Molecular Weight: 4025.82 g/mol
• Exact Mass: 4022.70
• IUPAC Name: methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate
• SMILES: C.C.C.C.C.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=O)CC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=O)N(C)C.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=S)N(C)C.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(C)=O.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCS(C)(=O)=O
• InChI: InChI=1S/C49H96N2O5.C49H96N2O4S.C49H95NO5.C48H93NO5.C47H93NO6S.5CH4/c1-6-9-12-15-18-27-36-45-55-48(53)40-30-23-19-25-33-42-51(44-35-32-39-47(52)50(4)5)43-34-26-20-24-31-41-49(54)56-46(37-28-21-16-13-10-7-2)38-29-22-17-14-11-8-3;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;1-5-8-11-14-17-26-35-44-53-47(51)39-29-22-18-24-32-41-49(43-34-31-36-45(4)50)42-33-25-19-23-30-40-48(52)54-46(37-27-20-15-12-9-6-2)38-28-21-16-13-10-7-3;1-5-8-11-14-17-26-34-43-53-46(49)38-29-22-18-24-31-40-48(42-33-35-44-55(4,51)52)41-32-25-19-23-30-39-47(50)54-45(36-27-20-15-12-9-6-2)37-28-21-16-13-10-7-3;;;;;/h2*46H,6-45H2,1-5H3;47H,5-45H2,1-4H3;46H,5-44H2,1-4H3;45H,5-44H2,1-4H3;5*1H4
• InChIKey: TYNDTXWIXAVOGZ-UHFFFAOYSA-N
• XLogP: 74.61
• TPSA: 371.03 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 221
• Heavy Atoms: 281
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4025.82
LogP ≤ 5	74.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'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 methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate?

The IUPAC name of methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate (CID 161022199) is methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate.

What is the SMILES notation for methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate?

The canonical SMILES for methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate is C.C.C.C.C.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=O)CC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=O)N(C)C.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=S)N(C)C.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(C)=O.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCS(C)(=O)=O.

What is the InChIKey of methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate?

The InChIKey is TYNDTXWIXAVOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N2O5.C49H96N2O4S.C49H95NO5.C48H93NO5.C47H93NO6S.5CH4/c1-6-9-12-15-18-27-36-45-55-48(53)40-30-23-19-25-33-42-51(44-35-32-39-47(52)50(4)5)43-34-26-20-24-31-41-49(54)56-46(37-28-21-16-13-10-7-2)38-29-22-17-14-11-8-3;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;1-5-8-11-14-17-26-35-44-53-47(51)39-29-22-18-24-32-41-49(43-34-31-36-45(4)50)42-33-25-19-23-30-40-48(52)54-46(37-27-20-15-12-9-6-2)38-28-21-16-13-10-7-3;1-5-8-11-14-17-26-34-43-53-46(49)38-29-22-18-24-31-40-48(42-33-35-44-55(4,51)52)41-32-25-19-23-30-39-47(50)54-45(36-27-20-15-12-9-6-2)37-28-21-16-13-10-7-3;;;;;/h2*46H,6-45H2,1-5H3;47H,5-45H2,1-4H3;46H,5-44H2,1-4H3;45H,5-44H2,1-4H3;5*1H4.

What are the key properties of methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate?

methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate has a molecular weight of 4025.82 g/mol, XLogP of 74.61, 221 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for methane;nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-methylsulfonylbutyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxohexyl)amino]octanoate is sourced from PubChem (CID 161022199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).