(2S)-1-[(6Z,12Z)-hexadeca-6,12-dienoxy]-3-methoxypropan-2-ol;trimethyl(2-phosphonopropyl)azanium

C26H55NO6P+ — CID 87063058

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

(2S)-1-[(6Z,12Z)-hexadeca-6,12-dienoxy]-3-methoxypropan-2-ol;trimethyl(2-phosphonopropyl)azanium (PubChem CID 87063058) has the molecular formula C26H55NO6P+ and a molecular weight of 508.70 g/mol. Its IUPAC name is (2S)-1-[(6Z,12Z)-hexadeca-6,12-dienoxy]-3-methoxypropan-2-ol;trimethyl(2-phosphonopropyl)azanium.

Molecular Properties

• Compound Name: (2S)-1-[(6Z,12Z)-hexadeca-6,12-dienoxy]-3-methoxypropan-2-ol;trimethyl(2-phosphonopropyl)azanium
• PubChem CID: 87063058
• Molecular Formula: C26H55NO6P+
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.38
• IUPAC Name: (2S)-1-[(6Z,12Z)-hexadeca-6,12-dienoxy]-3-methoxypropan-2-ol;trimethyl(2-phosphonopropyl)azanium
• SMILES: CC(C[N+](C)(C)C)P(=O)(O)O.CCC/C=C\CCCC/C=C\CCCCCOC[C@@H](O)COC
• InChI: InChI=1S/C20H38O3.C6H16NO3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(21)18-22-2;1-6(11(8,9)10)5-7(2,3)4/h5-6,11-12,20-21H,3-4,7-10,13-19H2,1-2H3;6H,5H2,1-4H3,(H-,8,9,10)/p+1/b6-5-,12-11-;/t20-;/m0./s1
• InChIKey: CYERVVQELULYDO-CBMDDDGISA-O
• XLogP: 5.30
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.70
LogP ≤ 5	5.30
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-[(6Z,12Z)-hexadeca-6,12-dienoxy]-3-methoxypropan-2-ol;trimethyl(2-phosphonopropyl)azanium?

The IUPAC name of (2S)-1-[(6Z,12Z)-hexadeca-6,12-dienoxy]-3-methoxypropan-2-ol;trimethyl(2-phosphonopropyl)azanium (CID 87063058) is (2S)-1-[(6Z,12Z)-hexadeca-6,12-dienoxy]-3-methoxypropan-2-ol;trimethyl(2-phosphonopropyl)azanium.

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

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

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

The InChIKey is CYERVVQELULYDO-CBMDDDGISA-O. The full InChI is InChI=1S/C20H38O3.C6H16NO3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(21)18-22-2;1-6(11(8,9)10)5-7(2,3)4/h5-6,11-12,20-21H,3-4,7-10,13-19H2,1-2H3;6H,5H2,1-4H3,(H-,8,9,10)/p+1/b6-5-,12-11-;/t20-;/m0./s1.

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

(2S)-1-[(6Z,12Z)-hexadeca-6,12-dienoxy]-3-methoxypropan-2-ol;trimethyl(2-phosphonopropyl)azanium has a molecular weight of 508.70 g/mol, XLogP of 5.30, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(6Z,12Z)-hexadeca-6,12-dienoxy]-3-methoxypropan-2-ol;trimethyl(2-phosphonopropyl)azanium is sourced from PubChem (CID 87063058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).