(2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium

C28H59NO6P+ — CID 87063124

About (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium

(2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium (PubChem CID 87063124) has the molecular formula C28H59NO6P+ and a molecular weight of 536.76 g/mol. Its IUPAC name is (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium.

Molecular Properties

• Compound Name: (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium
• PubChem CID: 87063124
• Molecular Formula: C28H59NO6P+
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.41
• IUPAC Name: (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium
• SMILES: CC(C[N+](C)(C)C)P(=O)(O)O.CCCCC/C=C\CCCC/C=C\CCCCCOC[C@@H](O)COC
• InChI: InChI=1S/C22H42O3.C6H16NO3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-22(23)20-24-2;1-6(11(8,9)10)5-7(2,3)4/h7-8,13-14,22-23H,3-6,9-12,15-21H2,1-2H3;6H,5H2,1-4H3,(H-,8,9,10)/p+1/b8-7-,14-13-;/t22-;/m0./s1
• InChIKey: FVTZQURFOXXZAA-NNDGKYNZSA-O
• XLogP: 6.08
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium?

The IUPAC name of (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium (CID 87063124) is (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium.

What is the SMILES notation for (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium?

The canonical SMILES for (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium is CC(C[N+](C)(C)C)P(=O)(O)O.CCCCC/C=C\CCCC/C=C\CCCCCOC[C@@H](O)COC.

What is the InChIKey of (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium?

The InChIKey is FVTZQURFOXXZAA-NNDGKYNZSA-O. The full InChI is InChI=1S/C22H42O3.C6H16NO3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-22(23)20-24-2;1-6(11(8,9)10)5-7(2,3)4/h7-8,13-14,22-23H,3-6,9-12,15-21H2,1-2H3;6H,5H2,1-4H3,(H-,8,9,10)/p+1/b8-7-,14-13-;/t22-;/m0./s1.

What are the key properties of (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium?

(2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium has a molecular weight of 536.76 g/mol, XLogP of 6.08, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propan-2-ol;trimethyl(2-phosphonopropyl)azanium is sourced from PubChem (CID 87063124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).