N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine

C43H83NO2 — CID 76686125

IUPACN,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C43H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(45-41-42(46-43)37-40-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19,21,42H,5-12,14,16-18,20,22-41H2,1-4H3
InChIKeyRJERIBWATDUOGK-UHFFFAOYSA-N
MW646.14 g/mol
LogP13.90
Rot. Bonds35

About N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine

N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine (PubChem CID 76686125) has the molecular formula C43H83NO2 and a molecular weight of 646.14 g/mol. Its IUPAC name is N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
PubChem CID76686125
Molecular FormulaC43H83NO2
Molecular Weight646.14 g/mol
Exact Mass645.64
IUPAC NameN,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C43H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(45-41-42(46-43)37-40-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19,21,42H,5-12,14,16-18,20,22-41H2,1-4H3
InChIKeyRJERIBWATDUOGK-UHFFFAOYSA-N
XLogP13.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.14
LogP ≤ 513.90
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 N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine 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
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
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-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine
CID 134268658
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
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol
CID 68524458
2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 168848863
2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine
CID 76686253
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
CID 76686072
4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
CID 91555215

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine (CID 76686125) is N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OCC(CCN(C)C)O1.
What is the InChIKey of N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine?
The InChIKey is RJERIBWATDUOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(45-41-42(46-43)37-40-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19,21,42H,5-12,14,16-18,20,22-41H2,1-4H3.
What are the key properties of N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine?
N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine has a molecular weight of 646.14 g/mol, XLogP of 13.90, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine is sourced from PubChem (CID 76686125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).