3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride

C₁₆H₂₈Cl₂N₂O₂ — CID 171307509

About 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride

3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride (PubChem CID 171307509) has the molecular formula C₁₆H₂₈Cl₂N₂O₂ and a molecular weight of 351.32 g/mol. Its IUPAC name is 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

• Compound Name: 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
• PubChem CID: 171307509
• Molecular Formula: C₁₆H₂₈Cl₂N₂O₂
• Molecular Weight: 351.32 g/mol
• Exact Mass: 350.15
• IUPAC Name: 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
• SMILES: CCCCC[C@H](c1cccc(O)c1O)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C16H26N2O2.2ClH/c1-2-3-4-7-14(18-11-9-17-10-12-18)13-6-5-8-15(19)16(13)20;;/h5-6,8,14,17,19-20H,2-4,7,9-12H2,1H3;2*1H/t14-;;/m1../s1
• InChIKey: UVXKJWSLUNNTTJ-FMOMHUKBSA-N
• XLogP: 3.47
• TPSA: 55.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.32
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?

The IUPAC name of 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride (CID 171307509) is 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride.

What is the SMILES notation for 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?

The canonical SMILES for 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride is CCCCC[C@H](c1cccc(O)c1O)N1CCNCC1.Cl.Cl.

What is the InChIKey of 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?

The InChIKey is UVXKJWSLUNNTTJ-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H26N2O2.2ClH/c1-2-3-4-7-14(18-11-9-17-10-12-18)13-6-5-8-15(19)16(13)20;;/h5-6,8,14,17,19-20H,2-4,7,9-12H2,1H3;2*1H/t14-;;/m1../s1.

What are the key properties of 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?

3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 351.32 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 171307509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171307509 — identifiers, structure, computed properties (public domain)

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