2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine

C59H107NO2 — CID 123447345

IUPAC2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1OC(CCNC)OC(CCCCCCCC=CCC=CCCCCC)C1CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C59H107NO2/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-58-56(51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)57(61-59(62-58)54-55-60-4)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31,56-60H,5-16,23-25,32-55H2,1-4H3
InChIKeyZPMOAVGZJPRYPB-UHFFFAOYSA-N
MW862.51 g/mol
LogP19.15
Rot. Bonds46

About 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine

2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine (PubChem CID 123447345) has the molecular formula C59H107NO2 and a molecular weight of 862.51 g/mol. Its IUPAC name is 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine
PubChem CID123447345
Molecular FormulaC59H107NO2
Molecular Weight862.51 g/mol
Exact Mass861.83
IUPAC Name2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1OC(CCNC)OC(CCCCCCCC=CCC=CCCCCC)C1CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C59H107NO2/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-58-56(51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)57(61-59(62-58)54-55-60-4)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31,56-60H,5-16,23-25,32-55H2,1-4H3
InChIKeyZPMOAVGZJPRYPB-UHFFFAOYSA-N
XLogP19.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.51
LogP ≤ 519.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine?
The IUPAC name of 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine (CID 123447345) is 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine is CCCCCC=CCC=CCCCCCCCCC1OC(CCNC)OC(CCCCCCCC=CCC=CCCCCC)C1CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine?
The InChIKey is ZPMOAVGZJPRYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H107NO2/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-58-56(51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)57(61-59(62-58)54-55-60-4)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31,56-60H,5-16,23-25,32-55H2,1-4H3.
What are the key properties of 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine?
2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine has a molecular weight of 862.51 g/mol, XLogP of 19.15, 46 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N-methylethanamine is sourced from PubChem (CID 123447345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).