heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate

C53H111NO6Si2 — CID 170743002

IUPACheptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCOC(CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)O[Si](C)(C)O[Si](C)(C)CCCCCCCC
InChIInChI=1S/C53H111NO6Si2/c1-9-13-17-21-26-33-41-51(42-34-27-22-18-14-10-2)58-52(56)43-35-28-25-29-37-45-54(47-48-55)46-38-32-36-44-53(57-49-39-30-23-19-15-11-3)59-62(7,8)60-61(5,6)50-40-31-24-20-16-12-4/h51,53,55H,9-50H2,1-8H3
InChIKeyKJYFAQIZTLGOQM-UHFFFAOYSA-N
MW914.64 g/mol
LogP16.60
Rot. Bonds50

About heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate

heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 170743002) has the molecular formula C53H111NO6Si2 and a molecular weight of 914.64 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID170743002
Molecular FormulaC53H111NO6Si2
Molecular Weight914.64 g/mol
Exact Mass913.79
IUPAC Nameheptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCOC(CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)O[Si](C)(C)O[Si](C)(C)CCCCCCCC
InChIInChI=1S/C53H111NO6Si2/c1-9-13-17-21-26-33-41-51(42-34-27-22-18-14-10-2)58-52(56)43-35-28-25-29-37-45-54(47-48-55)46-38-32-36-44-53(57-49-39-30-23-19-15-11-3)59-62(7,8)60-61(5,6)50-40-31-24-20-16-12-4/h51,53,55H,9-50H2,1-8H3
InChIKeyKJYFAQIZTLGOQM-UHFFFAOYSA-N
XLogP16.60
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds50
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.64
LogP ≤ 516.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate
CID 170743333
undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate
CID 146464163
heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
CID 126717421
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate (CID 170743002) is heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCCCOC(CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)O[Si](C)(C)O[Si](C)(C)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is KJYFAQIZTLGOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H111NO6Si2/c1-9-13-17-21-26-33-41-51(42-34-27-22-18-14-10-2)58-52(56)43-35-28-25-29-37-45-54(47-48-55)46-38-32-36-44-53(57-49-39-30-23-19-15-11-3)59-62(7,8)60-61(5,6)50-40-31-24-20-16-12-4/h51,53,55H,9-50H2,1-8H3.
What are the key properties of heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate?
heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 914.64 g/mol, XLogP of 16.60, 50 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 170743002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).