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

C31H59NO8P+ — CID 138140820

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

2-[[3-heptanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138140820) has the molecular formula C31H59NO8P+ and a molecular weight of 604.79 g/mol. Its IUPAC name is 2-[[3-heptanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-heptanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138140820
• Molecular Formula: C31H59NO8P+
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.40
• IUPAC Name: 2-[[3-heptanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C31H58NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-24-31(34)40-29(27-37-30(33)23-21-11-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h10,12,14-15,29H,6-9,11,13,16-28H2,1-5H3/p+1/b12-10-,15-14-
• InChIKey: CZRAXSYLWMLBNC-CWXQJLEJSA-O
• XLogP: 7.28
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	7.28
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-[[3-heptanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-heptanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138140820) is 2-[[3-heptanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is CZRAXSYLWMLBNC-CWXQJLEJSA-O. The full InChI is InChI=1S/C31H58NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-24-31(34)40-29(27-37-30(33)23-21-11-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h10,12,14-15,29H,6-9,11,13,16-28H2,1-5H3/p+1/b12-10-,15-14-.

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

2-[[3-heptanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 604.79 g/mol, XLogP of 7.28, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-heptanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138140820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).