[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium

C₂₁H₄₄NO₂+ — CID 124542759

About [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium

[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium (PubChem CID 124542759) has the molecular formula C₂₁H₄₄NO₂+ and a molecular weight of 342.59 g/mol. Its IUPAC name is [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium.

Molecular Properties

• Compound Name: [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium
• PubChem CID: 124542759
• Molecular Formula: C₂₁H₄₄NO₂+
• Molecular Weight: 342.59 g/mol
• Exact Mass: 342.34
• IUPAC Name: [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium
• SMILES: CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)[N+](C)(C)C
• InChI: InChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h17-18,20-21,23-24H,5-16,19H2,1-4H3/q+1/b18-17+/t20-,21+/m1/s1
• InChIKey: XOKJULOVXVISRP-JGDRDZSESA-N
• XLogP: 4.67
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium?

The IUPAC name of [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium (CID 124542759) is [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium.

What is the SMILES notation for [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium?

The canonical SMILES for [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium is CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)[N+](C)(C)C.

What is the InChIKey of [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium?

The InChIKey is XOKJULOVXVISRP-JGDRDZSESA-N. The full InChI is InChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h17-18,20-21,23-24H,5-16,19H2,1-4H3/q+1/b18-17+/t20-,21+/m1/s1.

What are the key properties of [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium?

[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium has a molecular weight of 342.59 g/mol, XLogP of 4.67, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium is sourced from PubChem (CID 124542759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 124542759 — identifiers, structure, computed properties (public domain)

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