4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine

C46H85NO2 — CID 76830280

IUPAC4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCCCN(C)C)CO1
InChIInChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-46(48-43-45(44-49-46)39-35-38-42-47(3)4)41-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45H,5-12,17-18,23-44H2,1-4H3
InChIKeyYGXWVGAKTZYGTN-UHFFFAOYSA-N
MW684.19 g/mol
LogP14.48
Rot. Bonds35

About 4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine

4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine (PubChem CID 76830280) has the molecular formula C46H85NO2 and a molecular weight of 684.19 g/mol. Its IUPAC name is 4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine
PubChem CID76830280
Molecular FormulaC46H85NO2
Molecular Weight684.19 g/mol
Exact Mass683.66
IUPAC Name4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCCCN(C)C)CO1
InChIInChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-46(48-43-45(44-49-46)39-35-38-42-47(3)4)41-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45H,5-12,17-18,23-44H2,1-4H3
InChIKeyYGXWVGAKTZYGTN-UHFFFAOYSA-N
XLogP14.48
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 514.48
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 4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
CID 45376980
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane
CID 130235971
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
2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine
CID 155439873
N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine
CID 139380831
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
CID 138714869
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
2-[5,5-bis(octadeca-9,12-dienyl)-1,4-dioxan-2-yl]-N,N-dimethylethanamine
CID 91119319

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine (CID 76830280) is 4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCCCN(C)C)CO1.
What is the InChIKey of 4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is YGXWVGAKTZYGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-46(48-43-45(44-49-46)39-35-38-42-47(3)4)41-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45H,5-12,17-18,23-44H2,1-4H3.
What are the key properties of 4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine?
4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 684.19 g/mol, XLogP of 14.48, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 76830280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).