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

C40H75NO8P+ — CID 138251106

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

2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138251106) has the molecular formula C40H75NO8P+ and a molecular weight of 729.01 g/mol. Its IUPAC name is 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138251106
• Molecular Formula: C40H75NO8P+
• Molecular Weight: 729.01 g/mol
• Exact Mass: 728.52
• IUPAC Name: 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h12,14-15,17-18,20,38H,6-11,13,16,19,21-37H2,1-5H3/p+1/b14-12-,17-15-,20-18-
• InChIKey: RECGYOHQDUXTDP-NHEYHVDRSA-O
• XLogP: 10.57
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.01
LogP ≤ 5	10.57
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-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138251106) is 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is RECGYOHQDUXTDP-NHEYHVDRSA-O. The full InChI is InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h12,14-15,17-18,20,38H,6-11,13,16,19,21-37H2,1-5H3/p+1/b14-12-,17-15-,20-18-.

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

2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 729.01 g/mol, XLogP of 10.57, 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-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138251106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).