2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C46H83NO9P+ — CID 138213533

About 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138213533) has the molecular formula C46H83NO9P+ and a molecular weight of 825.14 g/mol. Its IUPAC name is 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138213533
• Molecular Formula: C46H83NO9P+
• Molecular Weight: 825.14 g/mol
• Exact Mass: 824.58
• IUPAC Name: 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• 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/p+1/b17-15+,25-23+,29-27-,34-31-
• InChIKey: MRDITMYFLRJPEJ-LWTVRIGNSA-O
• XLogP: 11.68
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.14
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138213533) is 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium 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 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MRDITMYFLRJPEJ-LWTVRIGNSA-O. 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/p+1/b17-15+,25-23+,29-27-,34-31-.

What are the key properties of 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 825.14 g/mol, XLogP of 11.68, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-octadecanoyloxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138213533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).