2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine

C44H81NO2 — CID 91119319

IUPAC2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)COC(CCN(C)C)CO1
InChIInChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(42-46-43(41-47-44)37-40-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3
InChIKeyLZJNJDQGDFRQKY-UHFFFAOYSA-N
MW656.14 g/mol
LogP13.50
Rot. Bonds33

About 2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine

2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine (PubChem CID 91119319) has the molecular formula C44H81NO2 and a molecular weight of 656.14 g/mol. Its IUPAC name is 2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine
PubChem CID91119319
Molecular FormulaC44H81NO2
Molecular Weight656.14 g/mol
Exact Mass655.63
IUPAC Name2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)COC(CCN(C)C)CO1
InChIInChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(42-46-43(41-47-44)37-40-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3
InChIKeyLZJNJDQGDFRQKY-UHFFFAOYSA-N
XLogP13.50
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine with MolForge

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Launch Full Analysis

Related Compounds

2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
2-[2,2-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 166138256
N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
CID 76686125
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
CID 138714869
4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine
CID 76830280
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
N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine
CID 134268658
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
CID 45376980
5-butyl-2,2-dipropyl-1,4-dioxane
CID 150203019
2-[2-[(6Z,9Z)-octadeca-6,9-dienyl]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]-1,3-dioxolan-4-yl]ethanol
CID 70807768

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine (CID 91119319) is 2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)COC(CCN(C)C)CO1.
What is the InChIKey of 2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine?
The InChIKey is LZJNJDQGDFRQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(42-46-43(41-47-44)37-40-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3.
What are the key properties of 2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine?
2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine has a molecular weight of 656.14 g/mol, XLogP of 13.50, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 91119319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).