3-(hexacosylamino)nonadec-1-ene-4,5-diol

C₄₅H₉₁NO₂ — CID 156900184

About 3-(hexacosylamino)nonadec-1-ene-4,5-diol

3-(hexacosylamino)nonadec-1-ene-4,5-diol (PubChem CID 156900184) has the molecular formula C₄₅H₉₁NO₂ and a molecular weight of 678.23 g/mol. Its IUPAC name is 3-(hexacosylamino)nonadec-1-ene-4,5-diol.

Molecular Properties

• Compound Name: 3-(hexacosylamino)nonadec-1-ene-4,5-diol
• PubChem CID: 156900184
• Molecular Formula: C₄₅H₉₁NO₂
• Molecular Weight: 678.23 g/mol
• Exact Mass: 677.70
• IUPAC Name: 3-(hexacosylamino)nonadec-1-ene-4,5-diol
• SMILES: C=CC(NCCCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C45H91NO2/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46-43(6-3)45(48)44(47)41-39-37-35-33-31-18-16-14-12-10-8-5-2/h6,43-48H,3-5,7-42H2,1-2H3
• InChIKey: HTANHOMNPPQPBU-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 42
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.23
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(hexacosylamino)nonadec-1-ene-4,5-diol?

The IUPAC name of 3-(hexacosylamino)nonadec-1-ene-4,5-diol (CID 156900184) is 3-(hexacosylamino)nonadec-1-ene-4,5-diol.

What is the SMILES notation for 3-(hexacosylamino)nonadec-1-ene-4,5-diol?

The canonical SMILES for 3-(hexacosylamino)nonadec-1-ene-4,5-diol is C=CC(NCCCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of 3-(hexacosylamino)nonadec-1-ene-4,5-diol?

The InChIKey is HTANHOMNPPQPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91NO2/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46-43(6-3)45(48)44(47)41-39-37-35-33-31-18-16-14-12-10-8-5-2/h6,43-48H,3-5,7-42H2,1-2H3.

What are the key properties of 3-(hexacosylamino)nonadec-1-ene-4,5-diol?

3-(hexacosylamino)nonadec-1-ene-4,5-diol has a molecular weight of 678.23 g/mol, XLogP of 14.33, 42 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hexacosylamino)nonadec-1-ene-4,5-diol is sourced from PubChem (CID 156900184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156900184 — identifiers, structure, computed properties (public domain)

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