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

C47H80N2O2 — CID 139380908

IUPAC2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCNCc2ccncc2)O1
InChIInChI=1S/C47H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(50-44-46(51-47)37-42-49-43-45-35-40-48-41-36-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,40-41,46,49H,3-10,15-16,21-34,37-39,42-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeySZUBSMVRNOSZKY-MAZCIEHSSA-N
MW705.17 g/mol
LogP14.08
Rot. Bonds35

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

2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine (PubChem CID 139380908) has the molecular formula C47H80N2O2 and a molecular weight of 705.17 g/mol. Its IUPAC name is 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine
PubChem CID139380908
Molecular FormulaC47H80N2O2
Molecular Weight705.17 g/mol
Exact Mass704.62
IUPAC Name2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCNCc2ccncc2)O1
InChIInChI=1S/C47H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(50-44-46(51-47)37-42-49-43-45-35-40-48-41-36-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,40-41,46,49H,3-10,15-16,21-34,37-39,42-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeySZUBSMVRNOSZKY-MAZCIEHSSA-N
XLogP14.08
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.17
LogP ≤ 514.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine?
The IUPAC name of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine (CID 139380908) is 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine?
The canonical SMILES for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCNCc2ccncc2)O1.
What is the InChIKey of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine?
The InChIKey is SZUBSMVRNOSZKY-MAZCIEHSSA-N. The full InChI is InChI=1S/C47H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(50-44-46(51-47)37-42-49-43-45-35-40-48-41-36-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,40-41,46,49H,3-10,15-16,21-34,37-39,42-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine?
2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine has a molecular weight of 705.17 g/mol, XLogP of 14.08, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine is sourced from PubChem (CID 139380908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).