2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C41H81NO7P+ — CID 138199033

About 2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138199033) has the molecular formula C41H81NO7P+ and a molecular weight of 731.07 g/mol. Its IUPAC name is 2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138199033
• Molecular Formula: C41H81NO7P+
• Molecular Weight: 731.07 g/mol
• Exact Mass: 730.57
• IUPAC Name: 2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C41H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42(3,4)5)38-46-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17-20,40H,6-16,21-39H2,1-5H3/p+1/b19-17-,20-18-
• InChIKey: KYHUBFGNBBJELX-CLFAGFIQSA-O
• XLogP: 11.66
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.07
LogP ≤ 5	11.66
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-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138199033) is 2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of 2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KYHUBFGNBBJELX-CLFAGFIQSA-O. The full InChI is InChI=1S/C41H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42(3,4)5)38-46-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17-20,40H,6-16,21-39H2,1-5H3/p+1/b19-17-,20-18-.

What are the key properties of 2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 731.07 g/mol, XLogP of 11.66, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138199033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).