6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate

C98H202N2O12Si2 — CID 175993039

IUPAC6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCOC(CCCCCC)O[Si](C)(C)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC.CCCCCCCCOC(CCCCCC)O[Si](C)(C)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/2C49H101NO6Si/c2*1-7-11-15-19-21-28-38-47(37-27-17-13-9-3)49(52)54-45-35-25-22-30-40-50(42-32-33-43-51)41-31-23-26-36-46-55-57(5,6)56-48(39-29-18-14-10-4)53-44-34-24-20-16-12-8-2/h2*47-48,51H,7-46H2,1-6H3
InChIKeyOKRPUCTZELTSBY-UHFFFAOYSA-N
MW1656.87 g/mol
LogP28.94
Rot. Bonds94

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

6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate (PubChem CID 175993039) has the molecular formula C98H202N2O12Si2 and a molecular weight of 1656.87 g/mol. Its IUPAC name is 6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
PubChem CID175993039
Molecular FormulaC98H202N2O12Si2
Molecular Weight1656.87 g/mol
Exact Mass1655.48
IUPAC Name6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCOC(CCCCCC)O[Si](C)(C)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC.CCCCCCCCOC(CCCCCC)O[Si](C)(C)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/2C49H101NO6Si/c2*1-7-11-15-19-21-28-38-47(37-27-17-13-9-3)49(52)54-45-35-25-22-30-40-50(42-32-33-43-51)41-31-23-26-36-46-55-57(5,6)56-48(39-29-18-14-10-4)53-44-34-24-20-16-12-8-2/h2*47-48,51H,7-46H2,1-6H3
InChIKeyOKRPUCTZELTSBY-UHFFFAOYSA-N
XLogP28.94
TPSA154.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds94
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001656.87
LogP ≤ 528.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[2-hexyldecoxy(dimethyl)silyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 175993094
6-[6-[dimethyl-[1-[(Z)-non-3-enoxy]octoxy]silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 170743344
6-[6-[dimethyl-[1-[(Z)-non-3-enoxy]octoxy]silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 175993115
6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 175993059
6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 170743016
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate (CID 175993039) is 6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCOC(CCCCCC)O[Si](C)(C)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC.CCCCCCCCOC(CCCCCC)O[Si](C)(C)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is OKRPUCTZELTSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H101NO6Si/c2*1-7-11-15-19-21-28-38-47(37-27-17-13-9-3)49(52)54-45-35-25-22-30-40-50(42-32-33-43-51)41-31-23-26-36-46-55-57(5,6)56-48(39-29-18-14-10-4)53-44-34-24-20-16-12-8-2/h2*47-48,51H,7-46H2,1-6H3.
What are the key properties of 6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate?
6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 1656.87 g/mol, XLogP of 28.94, 94 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 175993039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).