2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate

C56H110N2O5 — CID 169317366

IUPAC2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC)C1CCCCC1
InChIInChI=1S/C56H110N2O5/c1-5-9-13-17-20-27-37-52(36-26-16-12-8-4)50-62-55(60)42-32-24-34-44-57(48-49-59)46-47-58(54-40-30-23-31-41-54)45-35-25-33-43-56(61)63-51-53(38-28-21-18-14-10-6-2)39-29-22-19-15-11-7-3/h52-54,59H,5-51H2,1-4H3
InChIKeyQAVNRCGMMUCEEZ-UHFFFAOYSA-N
MW891.50 g/mol
LogP15.58
Rot. Bonds48

About 2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate

2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate (PubChem CID 169317366) has the molecular formula C56H110N2O5 and a molecular weight of 891.50 g/mol. Its IUPAC name is 2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
PubChem CID169317366
Molecular FormulaC56H110N2O5
Molecular Weight891.50 g/mol
Exact Mass890.84
IUPAC Name2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC)C1CCCCC1
InChIInChI=1S/C56H110N2O5/c1-5-9-13-17-20-27-37-52(36-26-16-12-8-4)50-62-55(60)42-32-24-34-44-57(48-49-59)46-47-58(54-40-30-23-31-41-54)45-35-25-33-43-56(61)63-51-53(38-28-21-18-14-10-6-2)39-29-22-19-15-11-7-3/h52-54,59H,5-51H2,1-4H3
InChIKeyQAVNRCGMMUCEEZ-UHFFFAOYSA-N
XLogP15.58
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.50
LogP ≤ 515.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl] 6-[2-[cyclohexyl-[6-[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enoxy]-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317376
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
2-octyldecyl 6-[2-hydroxyethyl-[2-[[6-(2-octyldecoxy)-6-oxohexyl]-(oxan-4-yl)amino]ethyl]amino]hexanoate
CID 169317655
[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367621
2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
CID 170609404
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855
[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367496
undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773655

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate (CID 169317366) is 2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC)C1CCCCC1.
What is the InChIKey of 2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate?
The InChIKey is QAVNRCGMMUCEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H110N2O5/c1-5-9-13-17-20-27-37-52(36-26-16-12-8-4)50-62-55(60)42-32-24-34-44-57(48-49-59)46-47-58(54-40-30-23-31-41-54)45-35-25-33-43-56(61)63-51-53(38-28-21-18-14-10-6-2)39-29-22-19-15-11-7-3/h52-54,59H,5-51H2,1-4H3.
What are the key properties of 2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate?
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 891.50 g/mol, XLogP of 15.58, 48 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 169317366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).