1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol

C28H58N2O2 — CID 71463392

IUPAC1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN1CCN(CC(O)CCCCCC)CC1
InChIInChI=1S/C28H58N2O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-28(32)26-30-23-21-29(22-24-30)25-27(31)19-17-8-6-4-2/h27-28,31-32H,3-26H2,1-2H3
InChIKeySMZAYKTYIFAUCL-UHFFFAOYSA-N
MW454.78 g/mol
LogP6.39
Rot. Bonds22

About 1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol

1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol (PubChem CID 71463392) has the molecular formula C28H58N2O2 and a molecular weight of 454.78 g/mol. Its IUPAC name is 1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol
PubChem CID71463392
Molecular FormulaC28H58N2O2
Molecular Weight454.78 g/mol
Exact Mass454.45
IUPAC Name1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN1CCN(CC(O)CCCCCC)CC1
InChIInChI=1S/C28H58N2O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-28(32)26-30-23-21-29(22-24-30)25-27(31)19-17-8-6-4-2/h27-28,31-32H,3-26H2,1-2H3
InChIKeySMZAYKTYIFAUCL-UHFFFAOYSA-N
XLogP6.39
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.78
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol?
The IUPAC name of 1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol (CID 71463392) is 1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol is CCCCCCCCCCCCCCC(O)CN1CCN(CC(O)CCCCCC)CC1.
What is the InChIKey of 1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol?
The InChIKey is SMZAYKTYIFAUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-28(32)26-30-23-21-29(22-24-30)25-27(31)19-17-8-6-4-2/h27-28,31-32H,3-26H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol?
1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol has a molecular weight of 454.78 g/mol, XLogP of 6.39, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyoctyl)piperazin-1-yl]hexadecan-2-ol is sourced from PubChem (CID 71463392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).