3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine

C47H88N2O2 — CID 68562400

IUPAC3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCOCC(CNCCCN1CCCC1)COCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C47H88N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42-50-45-47(44-48-38-37-41-49-39-33-34-40-49)46-51-43-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,47-48H,3-10,15-16,21-46H2,1-2H3
InChIKeyZDZKNQFYEPWYLS-UHFFFAOYSA-N
MW713.23 g/mol
LogP13.34
Rot. Bonds40

About 3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine

3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine (PubChem CID 68562400) has the molecular formula C47H88N2O2 and a molecular weight of 713.23 g/mol. Its IUPAC name is 3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine.

Molecular Properties

Compound Name3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine
PubChem CID68562400
Molecular FormulaC47H88N2O2
Molecular Weight713.23 g/mol
Exact Mass712.68
IUPAC Name3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCOCC(CNCCCN1CCCC1)COCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C47H88N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42-50-45-47(44-48-38-37-41-49-39-33-34-40-49)46-51-43-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,47-48H,3-10,15-16,21-46H2,1-2H3
InChIKeyZDZKNQFYEPWYLS-UHFFFAOYSA-N
XLogP13.34
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.23
LogP ≤ 513.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine?
The IUPAC name of 3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine (CID 68562400) is 3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine.
What is the SMILES notation for 3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine?
The canonical SMILES for 3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine is CCCCCC=CCC=CCCCCCCCCOCC(CNCCCN1CCCC1)COCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine?
The InChIKey is ZDZKNQFYEPWYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42-50-45-47(44-48-38-37-41-49-39-33-34-40-49)46-51-43-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,47-48H,3-10,15-16,21-46H2,1-2H3.
What are the key properties of 3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine?
3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine has a molecular weight of 713.23 g/mol, XLogP of 13.34, 40 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadeca-9,12-dienoxy-2-(octadeca-9,12-dienoxymethyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine is sourced from PubChem (CID 68562400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).