2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C40H71NO7P+ — CID 165240136

About 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165240136) has the molecular formula C40H71NO7P+ and a molecular weight of 708.98 g/mol. Its IUPAC name is 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165240136
• Molecular Formula: C40H71NO7P+
• Molecular Weight: 708.98 g/mol
• Exact Mass: 708.50
• IUPAC Name: 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C40H70NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,39H,6-7,12-13,18-19,24-38H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-
• InChIKey: KCFRKDGGUQDTSU-RSLAUBRISA-O
• XLogP: 10.37
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.98
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165240136) is 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KCFRKDGGUQDTSU-RSLAUBRISA-O. The full InChI is InChI=1S/C40H70NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,39H,6-7,12-13,18-19,24-38H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-.

What are the key properties of 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 708.98 g/mol, XLogP of 10.37, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165240136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).