2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C41H75NO8P+ — CID 138183822

About 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138183822) has the molecular formula C41H75NO8P+ and a molecular weight of 741.02 g/mol. Its IUPAC name is 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138183822
• Molecular Formula: C41H75NO8P+
• Molecular Weight: 741.02 g/mol
• Exact Mass: 740.52
• IUPAC Name: 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
• InChI: InChI=1S/C41H74NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h11-14,17-20,39H,6-10,15-16,21-38H2,1-5H3/p+1/b13-11-,14-12-,19-17-,20-18-
• InChIKey: JCZGAVFCDOVPDC-MAZCIEHSSA-O
• XLogP: 10.74
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.02
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	1
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 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138183822) is 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC.

What is the InChIKey of 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is JCZGAVFCDOVPDC-MAZCIEHSSA-O. The full InChI is InChI=1S/C41H74NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h11-14,17-20,39H,6-10,15-16,21-38H2,1-5H3/p+1/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 741.02 g/mol, XLogP of 10.74, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138183822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).