2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate

C43H82NO8P — CID 102515099

About 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate

2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate (PubChem CID 102515099) has the molecular formula C43H82NO8P and a molecular weight of 772.10 g/mol. Its IUPAC name is 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate.

Molecular Properties

• Compound Name: 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
• PubChem CID: 102515099
• Molecular Formula: C43H82NO8P
• Molecular Weight: 772.10 g/mol
• Exact Mass: 771.58
• IUPAC Name: 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
• InChI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,41H,3-11,13,15-17,19-20,22-40,44H2,1-2H3,(H,47,48)/b14-12-,21-18-/t41-/m1/s1
• InChIKey: CLPMAPXZURYSNH-CNBLIUODSA-N
• XLogP: 11.04
• TPSA: 138.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.10
LogP ≤ 5	11.04
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'}

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate?

The IUPAC name of 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate (CID 102515099) is 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate.

What is the SMILES notation for 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate?

The canonical SMILES for 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+].

What is the InChIKey of 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate?

The InChIKey is CLPMAPXZURYSNH-CNBLIUODSA-N. The full InChI is InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,41H,3-11,13,15-17,19-20,22-40,44H2,1-2H3,(H,47,48)/b14-12-,21-18-/t41-/m1/s1.

What are the key properties of 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate?

2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate has a molecular weight of 772.10 g/mol, XLogP of 11.04, 41 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate is sourced from PubChem (CID 102515099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).