6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate

C100H206N2O10Si2 — CID 175993059

IUPAC6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(CCCCCCC)O[Si](C)(C)CCCCCCCC.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(CCCCCCC)O[Si](C)(C)CCCCCCCC
InChIInChI=1S/2C50H103NO5Si/c2*1-7-11-15-19-22-29-39-48(38-28-18-14-10-4)50(53)55-46-36-26-24-32-42-51(43-33-34-44-52)41-31-23-25-35-45-54-49(40-30-21-17-13-9-3)56-57(5,6)47-37-27-20-16-12-8-2/h2*48-49,52H,7-47H2,1-6H3
InChIKeyJRFBLSZEEXRNEK-UHFFFAOYSA-N
MW1652.92 g/mol
LogP30.69
Rot. Bonds94

About 6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate

6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate (PubChem CID 175993059) has the molecular formula C100H206N2O10Si2 and a molecular weight of 1652.92 g/mol. Its IUPAC name is 6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
PubChem CID175993059
Molecular FormulaC100H206N2O10Si2
Molecular Weight1652.92 g/mol
Exact Mass1651.52
IUPAC Name6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(CCCCCCC)O[Si](C)(C)CCCCCCCC.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(CCCCCCC)O[Si](C)(C)CCCCCCCC
InChIInChI=1S/2C50H103NO5Si/c2*1-7-11-15-19-22-29-39-48(38-28-18-14-10-4)50(53)55-46-36-26-24-32-42-51(43-33-34-44-52)41-31-23-25-35-45-54-49(40-30-21-17-13-9-3)56-57(5,6)47-37-27-20-16-12-8-2/h2*48-49,52H,7-47H2,1-6H3
InChIKeyJRFBLSZEEXRNEK-UHFFFAOYSA-N
XLogP30.69
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds94
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.92
LogP ≤ 530.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[[6-[dimethyl(octoxy)silyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 170743007
6-[6-[dimethyl(1-octoxynonoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 170743343
6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 175993039
6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 170743016
6-[[6-[2-hexyldecoxy(dimethyl)silyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 175993094
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
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
6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate
CID 170743396
6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate
CID 175993053

Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate (CID 175993059) is 6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(CCCCCCC)O[Si](C)(C)CCCCCCCC.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(CCCCCCC)O[Si](C)(C)CCCCCCCC.
What is the InChIKey of 6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is JRFBLSZEEXRNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H103NO5Si/c2*1-7-11-15-19-22-29-39-48(38-28-18-14-10-4)50(53)55-46-36-26-24-32-42-51(43-33-34-44-52)41-31-23-25-35-45-54-49(40-30-21-17-13-9-3)56-57(5,6)47-37-27-20-16-12-8-2/h2*48-49,52H,7-47H2,1-6H3.
What are the key properties of 6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 1652.92 g/mol, XLogP of 30.69, 94 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 175993059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).