2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C64H107NO8 — CID 164507301

About 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164507301) has the molecular formula C64H107NO8 and a molecular weight of 1018.56 g/mol. Its IUPAC name is 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164507301
• Molecular Formula: C64H107NO8
• Molecular Weight: 1018.56 g/mol
• Exact Mass: 1017.80
• IUPAC Name: 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C64H107NO8/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-62(67)73-60(59-72-64(63(68)69)70-57-56-65(3,4)5)58-71-61(66)54-52-50-48-46-44-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25-26,28-29,31-32,34-35,37-38,60,64H,6-7,9,11-13,15,17-18,21,24,27,30,33,36,39-59H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-
• InChIKey: ZTRPABDPHAWRCY-LMASSHIWSA-N
• XLogP: 15.79
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.56
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164507301) is 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZTRPABDPHAWRCY-LMASSHIWSA-N. The full InChI is InChI=1S/C64H107NO8/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-62(67)73-60(59-72-64(63(68)69)70-57-56-65(3,4)5)58-71-61(66)54-52-50-48-46-44-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25-26,28-29,31-32,34-35,37-38,60,64H,6-7,9,11-13,15,17-18,21,24,27,30,33,36,39-59H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-.

What are the key properties of 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1018.56 g/mol, XLogP of 15.79, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-tetradecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164507301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).