8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate

C49H96N2O6 — CID 123649068

IUPAC8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCC1(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCC(CNCCNC)O1
InChIInChI=1S/C49H96N2O6/c1-6-10-22-30-44(31-23-11-7-2)40-47(52)54-38-28-20-16-14-18-26-34-49(56-43-46(57-49)42-51-37-36-50-5)35-27-19-15-17-21-29-39-55-48(53)41-45(32-24-12-8-3)33-25-13-9-4/h44-46,50-51H,6-43H2,1-5H3
InChIKeyQDFDOODJUNVTBI-UHFFFAOYSA-N
MW809.31 g/mol
LogP12.79
Rot. Bonds43

About 8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate

8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate (PubChem CID 123649068) has the molecular formula C49H96N2O6 and a molecular weight of 809.31 g/mol. Its IUPAC name is 8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate.

Molecular Properties

Compound Name8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate
PubChem CID123649068
Molecular FormulaC49H96N2O6
Molecular Weight809.31 g/mol
Exact Mass808.73
IUPAC Name8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCC1(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCC(CNCCNC)O1
InChIInChI=1S/C49H96N2O6/c1-6-10-22-30-44(31-23-11-7-2)40-47(52)54-38-28-20-16-14-18-26-34-49(56-43-46(57-49)42-51-37-36-50-5)35-27-19-15-17-21-29-39-55-48(53)41-45(32-24-12-8-3)33-25-13-9-4/h44-46,50-51H,6-43H2,1-5H3
InChIKeyQDFDOODJUNVTBI-UHFFFAOYSA-N
XLogP12.79
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.31
LogP ≤ 512.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate with MolForge

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Related Compounds

8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine
CID 144641566
butyl 3-dodecylheptadecanoate
CID 23148765
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
[11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate
CID 90211879
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate
CID 169169913
3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate
CID 118403733
10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate
CID 166667839
dioctyl 3-ethyltridecanedioate
CID 87117223
butyl 3-aminooctanoate
CID 87883876
dibutyl 3-ethyltridecanedioate
CID 87116234

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate?
The IUPAC name of 8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate (CID 123649068) is 8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate.
What is the SMILES notation for 8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate?
The canonical SMILES for 8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCC1(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCC(CNCCNC)O1.
What is the InChIKey of 8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate?
The InChIKey is QDFDOODJUNVTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N2O6/c1-6-10-22-30-44(31-23-11-7-2)40-47(52)54-38-28-20-16-14-18-26-34-49(56-43-46(57-49)42-51-37-36-50-5)35-27-19-15-17-21-29-39-55-48(53)41-45(32-24-12-8-3)33-25-13-9-4/h44-46,50-51H,6-43H2,1-5H3.
What are the key properties of 8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate?
8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate has a molecular weight of 809.31 g/mol, XLogP of 12.79, 43 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate is sourced from PubChem (CID 123649068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).