6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate

C58H115NO5 — CID 171760702

IUPAC6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
SMILESCCCCCCCCCCCC(CCCCCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C58H115NO5/c1-5-9-13-17-21-23-26-30-38-48-56(46-36-28-24-19-15-11-7-3)58(62)64-54-44-34-32-40-50-59(51-41-42-52-60)49-39-31-33-43-53-63-57(61)55(45-35-27-20-16-12-8-4)47-37-29-25-22-18-14-10-6-2/h55-56,60H,5-54H2,1-4H3
InChIKeyQEBAPYYLQFXDBJ-UHFFFAOYSA-N
MW906.56 g/mol
LogP17.84
Rot. Bonds54

About 6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate

6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate (PubChem CID 171760702) has the molecular formula C58H115NO5 and a molecular weight of 906.56 g/mol. Its IUPAC name is 6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate.

Molecular Properties

Compound Name6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
PubChem CID171760702
Molecular FormulaC58H115NO5
Molecular Weight906.56 g/mol
Exact Mass905.88
IUPAC Name6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
SMILESCCCCCCCCCCCC(CCCCCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C58H115NO5/c1-5-9-13-17-21-23-26-30-38-48-56(46-36-28-24-19-15-11-7-3)58(62)64-54-44-34-32-40-50-59(51-41-42-52-60)49-39-31-33-43-53-63-57(61)55(45-35-27-20-16-12-8-4)47-37-29-25-22-18-14-10-6-2/h55-56,60H,5-54H2,1-4H3
InChIKeyQEBAPYYLQFXDBJ-UHFFFAOYSA-N
XLogP17.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.56
LogP ≤ 517.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate 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

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-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
CID 156751276
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
CID 166805439

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate?
The IUPAC name of 6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate (CID 171760702) is 6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate.
What is the SMILES notation for 6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate?
The canonical SMILES for 6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate is CCCCCCCCCCCC(CCCCCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate?
The InChIKey is QEBAPYYLQFXDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H115NO5/c1-5-9-13-17-21-23-26-30-38-48-56(46-36-28-24-19-15-11-7-3)58(62)64-54-44-34-32-40-50-59(51-41-42-52-60)49-39-31-33-43-53-63-57(61)55(45-35-27-20-16-12-8-4)47-37-29-25-22-18-14-10-6-2/h55-56,60H,5-54H2,1-4H3.
What are the key properties of 6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate?
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate has a molecular weight of 906.56 g/mol, XLogP of 17.84, 54 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate is sourced from PubChem (CID 171760702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).