6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate

C102H214N2O12S2Si4 — CID 175993053

IUPAC6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate
SMILESCCCCCCCCOC(CCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)SCCCCC)O[Si](C)(C)O[Si](C)(C)CCCCCCCC.CCCCCCCCOC(CCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)SCCCCC)O[Si](C)(C)O[Si](C)(C)CCCCCCCC
InChIInChI=1S/2C51H107NO6SSi2/c2*1-9-13-17-20-23-29-39-49(59-47-37-16-12-4)51(54)56-46-36-26-24-31-41-52(43-33-34-44-53)42-32-28-30-40-50(55-45-35-25-21-18-14-10-2)57-61(7,8)58-60(5,6)48-38-27-22-19-15-11-3/h2*49-50,53H,9-48H2,1-8H3
InChIKeyKHJAJMHPBFVEOU-UHFFFAOYSA-N
MW1837.31 g/mol
LogP31.54
Rot. Bonds98

About 6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate

6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate (PubChem CID 175993053) has the molecular formula C102H214N2O12S2Si4 and a molecular weight of 1837.31 g/mol. Its IUPAC name is 6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate.

Molecular Properties

Compound Name6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate
PubChem CID175993053
Molecular FormulaC102H214N2O12S2Si4
Molecular Weight1837.31 g/mol
Exact Mass1835.47
IUPAC Name6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate
SMILESCCCCCCCCOC(CCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)SCCCCC)O[Si](C)(C)O[Si](C)(C)CCCCCCCC.CCCCCCCCOC(CCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)SCCCCC)O[Si](C)(C)O[Si](C)(C)CCCCCCCC
InChIInChI=1S/2C51H107NO6SSi2/c2*1-9-13-17-20-23-29-39-49(59-47-37-16-12-4)51(54)56-46-36-26-24-31-41-52(43-33-34-44-53)42-32-28-30-40-50(55-45-35-25-21-18-14-10-2)57-61(7,8)58-60(5,6)48-38-27-22-19-15-11-3/h2*49-50,53H,9-48H2,1-8H3
InChIKeyKHJAJMHPBFVEOU-UHFFFAOYSA-N
XLogP31.54
TPSA154.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds98
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001837.31
LogP ≤ 531.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}

Analyze 6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate with MolForge

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Related Compounds

6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 175993059
6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane
CID 170742967
heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate
CID 170743002
6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 175993039
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-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate
CID 177036212
6-[[6-[2-hexyldecoxy(dimethyl)silyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 175993094
6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 170743016
6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate
CID 170743269
4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol
CID 170742937
6-[6-[dimethyl-[1-[(Z)-non-3-enoxy]octoxy]silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 170743344

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate?
The IUPAC name of 6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate (CID 175993053) is 6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate.
What is the SMILES notation for 6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate?
The canonical SMILES for 6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate is CCCCCCCCOC(CCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)SCCCCC)O[Si](C)(C)O[Si](C)(C)CCCCCCCC.CCCCCCCCOC(CCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)SCCCCC)O[Si](C)(C)O[Si](C)(C)CCCCCCCC.
What is the InChIKey of 6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate?
The InChIKey is KHJAJMHPBFVEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C51H107NO6SSi2/c2*1-9-13-17-20-23-29-39-49(59-47-37-16-12-4)51(54)56-46-36-26-24-31-41-52(43-33-34-44-53)42-32-28-30-40-50(55-45-35-25-21-18-14-10-2)57-61(7,8)58-60(5,6)48-38-27-22-19-15-11-3/h2*49-50,53H,9-48H2,1-8H3.
What are the key properties of 6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate?
6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate has a molecular weight of 1837.31 g/mol, XLogP of 31.54, 98 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate is sourced from PubChem (CID 175993053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).