6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate

C54H107N3O4 — CID 169317775

IUPAC6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)NCCCCCN(CCN(CCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)C1CCC1
InChIInChI=1S/C54H107N3O4/c1-5-9-13-17-20-26-35-50(36-27-21-18-14-10-6-2)49-53(59)55-41-30-25-32-43-57(52-39-34-40-52)45-44-56(46-47-58)42-31-23-24-33-48-61-54(60)51(37-28-16-12-8-4)38-29-22-19-15-11-7-3/h50-52,58H,5-49H2,1-4H3,(H,55,59)
InChIKeyLDEYPSIASVTZJM-UHFFFAOYSA-N
MW862.47 g/mol
LogP14.37
Rot. Bonds48

About 6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate

6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate (PubChem CID 169317775) has the molecular formula C54H107N3O4 and a molecular weight of 862.47 g/mol. Its IUPAC name is 6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
PubChem CID169317775
Molecular FormulaC54H107N3O4
Molecular Weight862.47 g/mol
Exact Mass861.83
IUPAC Name6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)NCCCCCN(CCN(CCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)C1CCC1
InChIInChI=1S/C54H107N3O4/c1-5-9-13-17-20-26-35-50(36-27-21-18-14-10-6-2)49-53(59)55-41-30-25-32-43-57(52-39-34-40-52)45-44-56(46-47-58)42-31-23-24-33-48-61-54(60)51(37-28-16-12-8-4)38-29-22-19-15-11-7-3/h50-52,58H,5-49H2,1-4H3,(H,55,59)
InChIKeyLDEYPSIASVTZJM-UHFFFAOYSA-N
XLogP14.37
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.47
LogP ≤ 514.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate with MolForge

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Related Compounds

5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate
CID 169317571
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367621
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide
CID 164773663
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate
CID 168857952
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702

Frequently Asked Questions

What is the IUPAC name of 6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate (CID 169317775) is 6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCCCC)CC(=O)NCCCCCN(CCN(CCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)C1CCC1.
What is the InChIKey of 6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is LDEYPSIASVTZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107N3O4/c1-5-9-13-17-20-26-35-50(36-27-21-18-14-10-6-2)49-53(59)55-41-30-25-32-43-57(52-39-34-40-52)45-44-56(46-47-58)42-31-23-24-33-48-61-54(60)51(37-28-16-12-8-4)38-29-22-19-15-11-7-3/h50-52,58H,5-49H2,1-4H3,(H,55,59).
What are the key properties of 6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 862.47 g/mol, XLogP of 14.37, 48 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 169317775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).