6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate

C57H113NO7 — CID 170389646

IUPAC6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)CCCOCCOCCOCC
InChIInChI=1S/C57H113NO7/c1-6-11-15-19-23-31-40-54(41-32-24-20-16-12-7-2)56(59)64-48-37-29-27-35-44-58(46-39-47-62-52-53-63-51-50-61-10-5)45-36-28-30-38-49-65-57(60)55(42-33-25-21-17-13-8-3)43-34-26-22-18-14-9-4/h54-55H,6-53H2,1-5H3
InChIKeyFMBSVQYBGGKNMZ-UHFFFAOYSA-N
MW924.53 g/mol
LogP16.19
Rot. Bonds55

About 6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate

6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate (PubChem CID 170389646) has the molecular formula C57H113NO7 and a molecular weight of 924.53 g/mol. Its IUPAC name is 6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate.

Molecular Properties

Compound Name6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate
PubChem CID170389646
Molecular FormulaC57H113NO7
Molecular Weight924.53 g/mol
Exact Mass923.85
IUPAC Name6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)CCCOCCOCCOCC
InChIInChI=1S/C57H113NO7/c1-6-11-15-19-23-31-40-54(41-32-24-20-16-12-7-2)56(59)64-48-37-29-27-35-44-58(46-39-47-62-52-53-63-51-50-61-10-5)45-36-28-30-38-49-65-57(60)55(42-33-25-21-17-13-8-3)43-34-26-22-18-14-9-4/h54-55H,6-53H2,1-5H3
InChIKeyFMBSVQYBGGKNMZ-UHFFFAOYSA-N
XLogP16.19
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds55
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.53
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate with MolForge

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Related Compounds

6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate
CID 168892132
6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate
CID 176762745
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
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
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate
CID 178085034

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate?
The IUPAC name of 6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate (CID 170389646) is 6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate.
What is the SMILES notation for 6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate?
The canonical SMILES for 6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate is CCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)CCCOCCOCCOCC.
What is the InChIKey of 6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate?
The InChIKey is FMBSVQYBGGKNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H113NO7/c1-6-11-15-19-23-31-40-54(41-32-24-20-16-12-7-2)56(59)64-48-37-29-27-35-44-58(46-39-47-62-52-53-63-51-50-61-10-5)45-36-28-30-38-49-65-57(60)55(42-33-25-21-17-13-8-3)43-34-26-22-18-14-9-4/h54-55H,6-53H2,1-5H3.
What are the key properties of 6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate?
6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate has a molecular weight of 924.53 g/mol, XLogP of 16.19, 55 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate is sourced from PubChem (CID 170389646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).