2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate

C56H112N2O4 — CID 118602960

IUPAC2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN(C)C
InChIInChI=1S/C56H112N2O4/c1-7-11-15-19-23-25-29-35-43-53(41-33-27-21-17-13-9-3)51-61-55(59)45-37-31-39-47-58(50-49-57(5)6)48-40-32-38-46-56(60)62-52-54(42-34-28-22-18-14-10-4)44-36-30-26-24-20-16-12-8-2/h53-54H,7-52H2,1-6H3
InChIKeyPFXMQBGNKWFEDV-UHFFFAOYSA-N
MW877.52 g/mol
LogP16.85
Rot. Bonds51

About 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate

2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate (PubChem CID 118602960) has the molecular formula C56H112N2O4 and a molecular weight of 877.52 g/mol. Its IUPAC name is 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate.

Molecular Properties

Compound Name2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
PubChem CID118602960
Molecular FormulaC56H112N2O4
Molecular Weight877.52 g/mol
Exact Mass876.86
IUPAC Name2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN(C)C
InChIInChI=1S/C56H112N2O4/c1-7-11-15-19-23-25-29-35-43-53(41-33-27-21-17-13-9-3)51-61-55(59)45-37-31-39-47-58(50-49-57(5)6)48-40-32-38-46-56(60)62-52-54(42-34-28-22-18-14-10-4)44-36-30-26-24-20-16-12-8-2/h53-54H,7-52H2,1-6H3
InChIKeyPFXMQBGNKWFEDV-UHFFFAOYSA-N
XLogP16.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.52
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate
CID 156805406
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
decan-5-yl 10-[(10-decan-5-yloxy-10-oxodecyl)-[2-(dimethylamino)ethyl]amino]decanoate;ethane;2-ethylhexyl 10-[2-(dimethylamino)ethyl-[10-(2-ethylhexoxy)-10-oxodecyl]amino]decanoate
CID 142372042
2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 142457216
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526
2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
CID 170609404

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate?
The IUPAC name of 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate (CID 118602960) is 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate.
What is the SMILES notation for 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate?
The canonical SMILES for 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN(C)C.
What is the InChIKey of 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate?
The InChIKey is PFXMQBGNKWFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H112N2O4/c1-7-11-15-19-23-25-29-35-43-53(41-33-27-21-17-13-9-3)51-61-55(59)45-37-31-39-47-58(50-49-57(5)6)48-40-32-38-46-56(60)62-52-54(42-34-28-22-18-14-10-4)44-36-30-26-24-20-16-12-8-2/h53-54H,7-52H2,1-6H3.
What are the key properties of 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate?
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate has a molecular weight of 877.52 g/mol, XLogP of 16.85, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 118602960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).