[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate

C56H108N2O5 — CID 168857923

IUPAC[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OCC(CCCCN(CCN(CCO)C1CCCCCC1)C1CCC1)COC(=O)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C56H108N2O5/c1-5-9-13-17-19-25-34-50(32-23-15-11-7-3)46-55(60)62-48-52(49-63-56(61)47-51(33-24-16-12-8-4)35-26-20-18-14-10-6-2)36-29-30-41-57(54-39-31-40-54)42-43-58(44-45-59)53-37-27-21-22-28-38-53/h50-54,59H,5-49H2,1-4H3
InChIKeyLIYWZFWRYNEVSV-UHFFFAOYSA-N
MW889.49 g/mol
LogP15.19
Rot. Bonds44

About [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate

[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate (PubChem CID 168857923) has the molecular formula C56H108N2O5 and a molecular weight of 889.49 g/mol. Its IUPAC name is [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate.

Molecular Properties

Compound Name[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate
PubChem CID168857923
Molecular FormulaC56H108N2O5
Molecular Weight889.49 g/mol
Exact Mass888.83
IUPAC Name[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OCC(CCCCN(CCN(CCO)C1CCCCCC1)C1CCC1)COC(=O)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C56H108N2O5/c1-5-9-13-17-19-25-34-50(32-23-15-11-7-3)46-55(60)62-48-52(49-63-56(61)47-51(33-24-16-12-8-4)35-26-20-18-14-10-6-2)36-29-30-41-57(54-39-31-40-54)42-43-58(44-45-59)53-37-27-21-22-28-38-53/h50-54,59H,5-49H2,1-4H3
InChIKeyLIYWZFWRYNEVSV-UHFFFAOYSA-N
XLogP15.19
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.49
LogP ≤ 515.19
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

[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate
CID 168857952
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 168858066
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
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773540
[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367621
[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367496

Frequently Asked Questions

What is the IUPAC name of [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate?
The IUPAC name of [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate (CID 168857923) is [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate.
What is the SMILES notation for [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate?
The canonical SMILES for [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate is CCCCCCCCC(CCCCCC)CC(=O)OCC(CCCCN(CCN(CCO)C1CCCCCC1)C1CCC1)COC(=O)CC(CCCCCC)CCCCCCCC.
What is the InChIKey of [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate?
The InChIKey is LIYWZFWRYNEVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H108N2O5/c1-5-9-13-17-19-25-34-50(32-23-15-11-7-3)46-55(60)62-48-52(49-63-56(61)47-51(33-24-16-12-8-4)35-26-20-18-14-10-6-2)36-29-30-41-57(54-39-31-40-54)42-43-58(44-45-59)53-37-27-21-22-28-38-53/h50-54,59H,5-49H2,1-4H3.
What are the key properties of [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate?
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate has a molecular weight of 889.49 g/mol, XLogP of 15.19, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate is sourced from PubChem (CID 168857923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).