(2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol

C38H62N2O2 — CID 71463397

IUPAC(2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol
SMILESO[C@H](CCCCCCCCCc1ccccc1)CN1CCN(C[C@H](O)CCCCCCCCCc2ccccc2)CC1
InChIInChI=1S/C38H62N2O2/c41-37(27-19-9-5-1-3-7-13-21-35-23-15-11-16-24-35)33-39-29-31-40(32-30-39)34-38(42)28-20-10-6-2-4-8-14-22-36-25-17-12-18-26-36/h11-12,15-18,23-26,37-38,41-42H,1-10,13-14,19-22,27-34H2/t37-,38-/m1/s1
InChIKeyCZCRZLXUSCPUCU-XPSQVAKYSA-N
MW578.93 g/mol
LogP8.05
Rot. Bonds24

About (2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol

(2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol (PubChem CID 71463397) has the molecular formula C38H62N2O2 and a molecular weight of 578.93 g/mol. Its IUPAC name is (2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol
PubChem CID71463397
Molecular FormulaC38H62N2O2
Molecular Weight578.93 g/mol
Exact Mass578.48
IUPAC Name(2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol
SMILESO[C@H](CCCCCCCCCc1ccccc1)CN1CCN(C[C@H](O)CCCCCCCCCc2ccccc2)CC1
InChIInChI=1S/C38H62N2O2/c41-37(27-19-9-5-1-3-7-13-21-35-23-15-11-16-24-35)33-39-29-31-40(32-30-39)34-38(42)28-20-10-6-2-4-8-14-22-36-25-17-12-18-26-36/h11-12,15-18,23-26,37-38,41-42H,1-10,13-14,19-22,27-34H2/t37-,38-/m1/s1
InChIKeyCZCRZLXUSCPUCU-XPSQVAKYSA-N
XLogP8.05
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.93
LogP ≤ 58.05
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 (2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol?
The IUPAC name of (2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol (CID 71463397) is (2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol is O[C@H](CCCCCCCCCc1ccccc1)CN1CCN(C[C@H](O)CCCCCCCCCc2ccccc2)CC1.
What is the InChIKey of (2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol?
The InChIKey is CZCRZLXUSCPUCU-XPSQVAKYSA-N. The full InChI is InChI=1S/C38H62N2O2/c41-37(27-19-9-5-1-3-7-13-21-35-23-15-11-16-24-35)33-39-29-31-40(32-30-39)34-38(42)28-20-10-6-2-4-8-14-22-36-25-17-12-18-26-36/h11-12,15-18,23-26,37-38,41-42H,1-10,13-14,19-22,27-34H2/t37-,38-/m1/s1.
What are the key properties of (2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol?
(2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol has a molecular weight of 578.93 g/mol, XLogP of 8.05, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2R)-2-hydroxy-11-phenylundecyl]piperazin-1-yl]-11-phenylundecan-2-ol is sourced from PubChem (CID 71463397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).