2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H79NO9P+ — CID 134773370

About 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134773370) has the molecular formula C46H79NO9P+ and a molecular weight of 821.11 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134773370
• Molecular Formula: C46H79NO9P+
• Molecular Weight: 821.11 g/mol
• Exact Mass: 820.55
• IUPAC Name: 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H78NO9P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-28-31-35-44-43(56-44)34-30-26-24-22-15-13-11-9-7-2/h9,11,14-16,18-19,22,26,28,30-31,42-44H,6-8,10,12-13,17,20-21,23-25,27,29,32-41H2,1-5H3/p+1/b11-9-,16-14-,19-18-,22-15-,30-26-,31-28-
• InChIKey: VKLCFLBMMDKXSY-BPEZJWSISA-O
• XLogP: 11.23
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.11
LogP ≤ 5	11.23
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134773370) is 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is VKLCFLBMMDKXSY-BPEZJWSISA-O. The full InChI is InChI=1S/C46H78NO9P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-28-31-35-44-43(56-44)34-30-26-24-22-15-13-11-9-7-2/h9,11,14-16,18-19,22,26,28,30-31,42-44H,6-8,10,12-13,17,20-21,23-25,27,29,32-41H2,1-5H3/p+1/b11-9-,16-14-,19-18-,22-15-,30-26-,31-28-.

What are the key properties of 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 821.11 g/mol, XLogP of 11.23, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134773370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).