1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate

C100H192N2O11 — CID 130329940

About 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate

1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate (PubChem CID 130329940) has the molecular formula C100H192N2O11 and a molecular weight of 1598.64 g/mol. Its IUPAC name is 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate
• PubChem CID: 130329940
• Molecular Formula: C100H192N2O11
• Molecular Weight: 1598.64 g/mol
• Exact Mass: 1597.45
• IUPAC Name: 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate
• SMILES: CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC(CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)C(=O)OCCN(C)C)C(CCCC)CCCC)COCCCN1CCCCC1
• InChI: InChI=1S/C100H192N2O11/c1-10-17-58-89(59-18-11-2)75-83-109-96(103)71-49-40-32-24-28-36-45-64-92(87-108-82-57-80-102-78-55-44-56-79-102)65-46-37-29-25-33-43-52-74-99(106)113-88-95(93(66-22-15-6)67-23-16-7)70-54-53-63-91(62-21-14-5)77-85-111-98(105)73-51-42-35-27-31-39-48-69-94(100(107)112-86-81-101(8)9)68-47-38-30-26-34-41-50-72-97(104)110-84-76-90(60-19-12-3)61-20-13-4/h89-95H,10-88H2,1-9H3
• InChIKey: LXUOSOKPYSJPIV-UHFFFAOYSA-N
• XLogP: 28.58
• TPSA: 147.21 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 88
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.64
LogP ≤ 5	28.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate?

The IUPAC name of 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate (CID 130329940) is 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate.

What is the SMILES notation for 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate?

The canonical SMILES for 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate is CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC(CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)C(=O)OCCN(C)C)C(CCCC)CCCC)COCCCN1CCCCC1.

What is the InChIKey of 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate?

The InChIKey is LXUOSOKPYSJPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H192N2O11/c1-10-17-58-89(59-18-11-2)75-83-109-96(103)71-49-40-32-24-28-36-45-64-92(87-108-82-57-80-102-78-55-44-56-79-102)65-46-37-29-25-33-43-52-74-99(106)113-88-95(93(66-22-15-6)67-23-16-7)70-54-53-63-91(62-21-14-5)77-85-111-98(105)73-51-42-35-27-31-39-48-69-94(100(107)112-86-81-101(8)9)68-47-38-30-26-34-41-50-72-97(104)110-84-76-90(60-19-12-3)61-20-13-4/h89-95H,10-88H2,1-9H3.

What are the key properties of 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate?

1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate has a molecular weight of 1598.64 g/mol, XLogP of 28.58, 88 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate is sourced from PubChem (CID 130329940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).