6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate

C50H99NO5 — CID 137396856

IUPAC6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCO)CCCCCCOC(=O)[C@@H](CCCCCC)CCCCCCCC
InChIInChI=1S/C50H99NO5/c1-5-9-13-17-19-29-39-47(37-27-15-11-7-3)49(53)55-45-35-25-22-32-42-51(41-31-21-24-34-44-52)43-33-23-26-36-46-56-50(54)48(38-28-16-12-8-4)40-30-20-18-14-10-6-2/h47-48,52H,5-46H2,1-4H3/t47-,48?/m0/s1
InChIKeyJLOLGUTUIOGAFX-FMDAZQDHSA-N
MW794.34 g/mol
LogP14.72
Rot. Bonds46

About 6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate

6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate (PubChem CID 137396856) has the molecular formula C50H99NO5 and a molecular weight of 794.34 g/mol. Its IUPAC name is 6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
PubChem CID137396856
Molecular FormulaC50H99NO5
Molecular Weight794.34 g/mol
Exact Mass793.75
IUPAC Name6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCO)CCCCCCOC(=O)[C@@H](CCCCCC)CCCCCCCC
InChIInChI=1S/C50H99NO5/c1-5-9-13-17-19-29-39-47(37-27-15-11-7-3)49(53)55-45-35-25-22-32-42-51(41-31-21-24-34-44-52)43-33-23-26-36-46-56-50(54)48(38-28-16-12-8-4)40-30-20-18-14-10-6-2/h47-48,52H,5-46H2,1-4H3/t47-,48?/m0/s1
InChIKeyJLOLGUTUIOGAFX-FMDAZQDHSA-N
XLogP14.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.34
LogP ≤ 514.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate with MolForge

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Related Compounds

7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
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-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate (CID 137396856) is 6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCO)CCCCCCOC(=O)[C@@H](CCCCCC)CCCCCCCC.
What is the InChIKey of 6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is JLOLGUTUIOGAFX-FMDAZQDHSA-N. The full InChI is InChI=1S/C50H99NO5/c1-5-9-13-17-19-29-39-47(37-27-15-11-7-3)49(53)55-45-35-25-22-32-42-51(41-31-21-24-34-44-52)43-33-23-26-36-46-56-50(54)48(38-28-16-12-8-4)40-30-20-18-14-10-6-2/h47-48,52H,5-46H2,1-4H3/t47-,48?/m0/s1.
What are the key properties of 6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate?
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 794.34 g/mol, XLogP of 14.72, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 137396856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).