[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H82NO9P — CID 138213532

About [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138213532) has the molecular formula C46H82NO9P and a molecular weight of 824.13 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138213532
• Molecular Formula: C46H82NO9P
• Molecular Weight: 824.13 g/mol
• Exact Mass: 823.57
• IUPAC Name: [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C/C=C/C=C\C=C/C1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H82NO9P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-35-44-43(56-44)34-31-29-27-25-23-19-17-15-13-11-9-7-2/h15,17,23,25,27,29,31,34,42-44H,6-14,16,18-22,24,26,28,30,32-33,35-41H2,1-5H3/b17-15+,25-23+,29-27-,34-31-
• InChIKey: MRDITMYFLRJPEJ-LWTVRIGNSA-N
• XLogP: 11.04
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.13
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138213532) is [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C/C=C/C=C\C=C/C1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MRDITMYFLRJPEJ-LWTVRIGNSA-N. The full InChI is InChI=1S/C46H82NO9P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-35-44-43(56-44)34-31-29-27-25-23-19-17-15-13-11-9-7-2/h15,17,23,25,27,29,31,34,42-44H,6-14,16,18-22,24,26,28,30,32-33,35-41H2,1-5H3/b17-15+,25-23+,29-27-,34-31-.

What are the key properties of [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 824.13 g/mol, XLogP of 11.04, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138213532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).