decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate

C53H106N2O5 — CID 168857997

IUPACdecyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCOC(COCCCCCCCCCCCC)CN(CCCCCC(=O)OCCCCCCCCCC)CCN(CCO)C1CCC1
InChIInChI=1S/C53H106N2O5/c1-4-7-10-13-16-19-21-22-24-27-29-35-47-59-52(50-58-46-34-28-25-23-20-17-14-11-8-5-2)49-54(42-43-55(44-45-56)51-38-37-39-51)41-33-31-32-40-53(57)60-48-36-30-26-18-15-12-9-6-3/h51-52,56H,4-50H2,1-3H3
InChIKeyVGFCSYUHOXZDCS-UHFFFAOYSA-N
MW851.44 g/mol
LogP14.40
Rot. Bonds50

About decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate

decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate (PubChem CID 168857997) has the molecular formula C53H106N2O5 and a molecular weight of 851.44 g/mol. Its IUPAC name is decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate.

Molecular Properties

Compound Namedecyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate
PubChem CID168857997
Molecular FormulaC53H106N2O5
Molecular Weight851.44 g/mol
Exact Mass850.81
IUPAC Namedecyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCOC(COCCCCCCCCCCCC)CN(CCCCCC(=O)OCCCCCCCCCC)CCN(CCO)C1CCC1
InChIInChI=1S/C53H106N2O5/c1-4-7-10-13-16-19-21-22-24-27-29-35-47-59-52(50-58-46-34-28-25-23-20-17-14-11-8-5-2)49-54(42-43-55(44-45-56)51-38-37-39-51)41-33-31-32-40-53(57)60-48-36-30-26-18-15-12-9-6-3/h51-52,56H,4-50H2,1-3H3
InChIKeyVGFCSYUHOXZDCS-UHFFFAOYSA-N
XLogP14.40
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.44
LogP ≤ 514.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)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 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate
CID 168858081
decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate
CID 168858053
undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773655
2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol
CID 168857916
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate
CID 168858023
2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol
CID 169317582
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
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589

Frequently Asked Questions

What is the IUPAC name of decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate?
The IUPAC name of decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate (CID 168857997) is decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate.
What is the SMILES notation for decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate?
The canonical SMILES for decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate is CCCCCCCCCCCCCCOC(COCCCCCCCCCCCC)CN(CCCCCC(=O)OCCCCCCCCCC)CCN(CCO)C1CCC1.
What is the InChIKey of decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate?
The InChIKey is VGFCSYUHOXZDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H106N2O5/c1-4-7-10-13-16-19-21-22-24-27-29-35-47-59-52(50-58-46-34-28-25-23-20-17-14-11-8-5-2)49-54(42-43-55(44-45-56)51-38-37-39-51)41-33-31-32-40-53(57)60-48-36-30-26-18-15-12-9-6-3/h51-52,56H,4-50H2,1-3H3.
What are the key properties of decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate?
decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate has a molecular weight of 851.44 g/mol, XLogP of 14.40, 50 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate is sourced from PubChem (CID 168857997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).