2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate

C58H114N2O5 — CID 164773541

IUPAC2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
SMILESCCCCCCCCCCC(CCCCCC)COC(=O)CCCCCCN(CCCCCCC(=O)OCC(CCCCCC)CCCCCCCCCC)CCN(CCO)C1CCC1
InChIInChI=1S/C58H114N2O5/c1-5-9-13-17-19-21-23-31-40-54(38-29-15-11-7-3)52-64-57(62)44-33-25-27-35-46-59(48-49-60(50-51-61)56-42-37-43-56)47-36-28-26-34-45-58(63)65-53-55(39-30-16-12-8-4)41-32-24-22-20-18-14-10-6-2/h54-56,61H,5-53H2,1-4H3
InChIKeyPYYMBIIDBNHDAH-UHFFFAOYSA-N
MW919.56 g/mol
LogP16.36
Rot. Bonds52

About 2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate

2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate (PubChem CID 164773541) has the molecular formula C58H114N2O5 and a molecular weight of 919.56 g/mol. Its IUPAC name is 2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate.

Molecular Properties

Compound Name2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
PubChem CID164773541
Molecular FormulaC58H114N2O5
Molecular Weight919.56 g/mol
Exact Mass918.87
IUPAC Name2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
SMILESCCCCCCCCCCC(CCCCCC)COC(=O)CCCCCCN(CCCCCCC(=O)OCC(CCCCCC)CCCCCCCCCC)CCN(CCO)C1CCC1
InChIInChI=1S/C58H114N2O5/c1-5-9-13-17-19-21-23-31-40-54(38-29-15-11-7-3)52-64-57(62)44-33-25-27-35-46-59(48-49-60(50-51-61)56-42-37-43-56)47-36-28-26-34-45-58(63)65-53-55(39-30-16-12-8-4)41-32-24-22-20-18-14-10-6-2/h54-56,61H,5-53H2,1-4H3
InChIKeyPYYMBIIDBNHDAH-UHFFFAOYSA-N
XLogP16.36
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.56
LogP ≤ 516.36
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-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
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
undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773655
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773544
2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
CID 170609404
2-octyldecyl 6-[2-hydroxyethyl-[2-[[6-(2-octyldecoxy)-6-oxohexyl]-(oxan-4-yl)amino]ethyl]amino]hexanoate
CID 169317655
2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773540
[(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
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855

Frequently Asked Questions

What is the IUPAC name of 2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate?
The IUPAC name of 2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate (CID 164773541) is 2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate.
What is the SMILES notation for 2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate?
The canonical SMILES for 2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate is CCCCCCCCCCC(CCCCCC)COC(=O)CCCCCCN(CCCCCCC(=O)OCC(CCCCCC)CCCCCCCCCC)CCN(CCO)C1CCC1.
What is the InChIKey of 2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate?
The InChIKey is PYYMBIIDBNHDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H114N2O5/c1-5-9-13-17-19-21-23-31-40-54(38-29-15-11-7-3)52-64-57(62)44-33-25-27-35-46-59(48-49-60(50-51-61)56-42-37-43-56)47-36-28-26-34-45-58(63)65-53-55(39-30-16-12-8-4)41-32-24-22-20-18-14-10-6-2/h54-56,61H,5-53H2,1-4H3.
What are the key properties of 2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate?
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate has a molecular weight of 919.56 g/mol, XLogP of 16.36, 52 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate is sourced from PubChem (CID 164773541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).