N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine

C44H81NO2 — CID 68661838

About N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine

N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine (PubChem CID 68661838) has the molecular formula C44H81NO2 and a molecular weight of 656.14 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine.

Molecular Properties

• Compound Name: N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
• PubChem CID: 68661838
• Molecular Formula: C44H81NO2
• Molecular Weight: 656.14 g/mol
• Exact Mass: 655.63
• IUPAC Name: N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(CC)CC)O1
• InChI: InChI=1S/C44H81NO2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(46-42-43(47-44)38-41-45(7-3)8-4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,43H,5-14,19-20,25-42H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
• InChIKey: ILQNBEALBZJTIK-MLLZQYMOSA-N
• XLogP: 13.85
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.14
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?

The IUPAC name of N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine (CID 68661838) is N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine.

What is the SMILES notation for N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?

The canonical SMILES for N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(CC)CC)O1.

What is the InChIKey of N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?

The InChIKey is ILQNBEALBZJTIK-MLLZQYMOSA-N. The full InChI is InChI=1S/C44H81NO2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(46-42-43(47-44)38-41-45(7-3)8-4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,43H,5-14,19-20,25-42H2,1-4H3/b17-15-,18-16-,23-21-,24-22-.

What are the key properties of N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?

N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine has a molecular weight of 656.14 g/mol, XLogP of 13.85, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine is sourced from PubChem (CID 68661838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).