1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine

C45H84N2O2 — CID 44515890

About 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine

1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine (PubChem CID 44515890) has the molecular formula C45H84N2O2 and a molecular weight of 685.18 g/mol. Its IUPAC name is 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine.

Molecular Properties

• Compound Name: 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine
• PubChem CID: 44515890
• Molecular Formula: C45H84N2O2
• Molecular Weight: 685.18 g/mol
• Exact Mass: 684.65
• IUPAC Name: 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCN(CC)CC1)OCCCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C45H84N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-48-44-45(43-47-39-37-46(6-3)38-40-47)49-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,45H,4-12,17-18,23-44H2,1-3H3/b15-13-,16-14+,21-19-,22-20+
• InChIKey: DKBWYOSUXGJHFJ-XADVKKLVSA-N
• XLogP: 12.65
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.18
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine?

The IUPAC name of 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine (CID 44515890) is 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine.

What is the SMILES notation for 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine?

The canonical SMILES for 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCN(CC)CC1)OCCCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine?

The InChIKey is DKBWYOSUXGJHFJ-XADVKKLVSA-N. The full InChI is InChI=1S/C45H84N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-48-44-45(43-47-39-37-46(6-3)38-40-47)49-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,45H,4-12,17-18,23-44H2,1-3H3/b15-13-,16-14+,21-19-,22-20+.

What are the key properties of 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine?

1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine has a molecular weight of 685.18 g/mol, XLogP of 12.65, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine is sourced from PubChem (CID 44515890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).