2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine

C48H82N2O2 — CID 76686072

About 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine

2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine (PubChem CID 76686072) has the molecular formula C48H82N2O2 and a molecular weight of 719.20 g/mol. Its IUPAC name is 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine.

Molecular Properties

• Compound Name: 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
• PubChem CID: 76686072
• Molecular Formula: C48H82N2O2
• Molecular Weight: 719.20 g/mol
• Exact Mass: 718.64
• IUPAC Name: 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
• SMILES: CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCN(C)Cc2ccncc2)O1
• InChI: InChI=1S/C48H82N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-48(51-45-47(52-48)38-43-50(3)44-46-36-41-49-42-37-46)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,36-37,41-42,47H,4-11,16-17,22-35,38-40,43-45H2,1-3H3
• InChIKey: ZHEJXLZRIUQCGX-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.20
LogP ≤ 5	14.42
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 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine?

The IUPAC name of 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine (CID 76686072) is 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine.

What is the SMILES notation for 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine?

The canonical SMILES for 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCN(C)Cc2ccncc2)O1.

What is the InChIKey of 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine?

The InChIKey is ZHEJXLZRIUQCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-48(51-45-47(52-48)38-43-50(3)44-46-36-41-49-42-37-46)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,36-37,41-42,47H,4-11,16-17,22-35,38-40,43-45H2,1-3H3.

What are the key properties of 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine?

2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine has a molecular weight of 719.20 g/mol, XLogP of 14.42, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine is sourced from PubChem (CID 76686072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).