Hexoprenaline

C₂₂H₃₂N₂O₆ — CID 3609

About Hexoprenaline

Hexoprenaline (PubChem CID 3609) has the molecular formula C₂₂H₃₂N₂O₆ and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: Hexoprenaline
• PubChem CID: 3609
• Molecular Formula: C₂₂H₃₂N₂O₆
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.23
• IUPAC Name: 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
• SMILES: Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O
• InChI: InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2
• InChIKey: OXLZNBCNGJWPRV-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 145.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Hexoprenaline?

The IUPAC name of Hexoprenaline (CID 3609) is 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol.

What is the SMILES notation for Hexoprenaline?

The canonical SMILES for Hexoprenaline is Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O.

What is the InChIKey of Hexoprenaline?

The InChIKey is OXLZNBCNGJWPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2.

What are the key properties of Hexoprenaline?

Hexoprenaline has a molecular weight of 420.51 g/mol, XLogP of 2.02, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Hexoprenaline is sourced from PubChem (CID 3609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3609 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1372 — approved-drug record (CC BY-SA 4.0)

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