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

C40H79NO7P+ — CID 138183792

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

2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138183792) has the molecular formula C40H79NO7P+ and a molecular weight of 717.05 g/mol. Its IUPAC name is 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138183792
• Molecular Formula: C40H79NO7P+
• Molecular Weight: 717.05 g/mol
• Exact Mass: 716.56
• IUPAC Name: 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C40H78NO7P/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/h11,13,17,19,39H,6-10,12,14-16,18,20-38H2,1-5H3/p+1/b13-11-,19-17-
• InChIKey: JCWDAXXVCAXTCQ-OHNCOSGTSA-O
• XLogP: 11.27
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.05
LogP ≤ 5	11.27
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-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138183792) is 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is JCWDAXXVCAXTCQ-OHNCOSGTSA-O. The full InChI is InChI=1S/C40H78NO7P/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/h11,13,17,19,39H,6-10,12,14-16,18,20-38H2,1-5H3/p+1/b13-11-,19-17-.

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

2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 717.05 g/mol, XLogP of 11.27, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138183792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).