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

C32H61NO8P+ — CID 138147998

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

2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138147998) has the molecular formula C32H61NO8P+ and a molecular weight of 618.81 g/mol. Its IUPAC name is 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138147998
• Molecular Formula: C32H61NO8P+
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.41
• IUPAC Name: 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C32H60NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-32(35)41-30(28-38-31(34)24-22-11-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h12-13,15-16,30H,6-11,14,17-29H2,1-5H3/p+1/b13-12-,16-15-
• InChIKey: DVTOBJXRXJUNIV-QGLGPCELSA-O
• XLogP: 7.68
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	7.68
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-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138147998) is 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/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-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DVTOBJXRXJUNIV-QGLGPCELSA-O. The full InChI is InChI=1S/C32H60NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-32(35)41-30(28-38-31(34)24-22-11-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h12-13,15-16,30H,6-11,14,17-29H2,1-5H3/p+1/b13-12-,16-15-.

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

2-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 618.81 g/mol, XLogP of 7.68, 28 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-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138147998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).