[3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H78NO7P — CID 165298185

About [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165298185) has the molecular formula C41H78NO7P and a molecular weight of 728.05 g/mol. Its IUPAC name is [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165298185
• Molecular Formula: C41H78NO7P
• Molecular Weight: 728.05 g/mol
• Exact Mass: 727.55
• IUPAC Name: [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C41H78NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h9,11,15,17,22,24,40H,6-8,10,12-14,16,18-21,23,25-39H2,1-5H3/b11-9-,17-15-,24-22-
• InChIKey: SYDHCTAJGDVIBM-FPIWTWKXSA-N
• XLogP: 10.80
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.05
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165298185) is [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SYDHCTAJGDVIBM-FPIWTWKXSA-N. The full InChI is InChI=1S/C41H78NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h9,11,15,17,22,24,40H,6-8,10,12-14,16,18-21,23,25-39H2,1-5H3/b11-9-,17-15-,24-22-.

What are the key properties of [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 728.05 g/mol, XLogP of 10.80, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165298185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).