heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate

C53H109NO6Si — CID 170743333

IUPACheptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate
SMILESCCCCCCCCOC(CCCCCCC)O[Si](C)(C)OCCCCCCN(CCCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C53H109NO6Si/c1-7-11-15-19-24-31-41-51(42-32-25-20-16-12-8-2)59-52(56)43-33-26-22-27-35-45-54(47-37-38-48-55)46-36-28-30-40-50-58-61(5,6)60-53(44-34-23-18-14-10-4)57-49-39-29-21-17-13-9-3/h51,53,55H,7-50H2,1-6H3
InChIKeyNXTVVVLQYFCXBV-UHFFFAOYSA-N
MW884.54 g/mol
LogP16.17
Rot. Bonds51

About heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate

heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate (PubChem CID 170743333) has the molecular formula C53H109NO6Si and a molecular weight of 884.54 g/mol. Its IUPAC name is heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate
PubChem CID170743333
Molecular FormulaC53H109NO6Si
Molecular Weight884.54 g/mol
Exact Mass883.80
IUPAC Nameheptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate
SMILESCCCCCCCCOC(CCCCCCC)O[Si](C)(C)OCCCCCCN(CCCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C53H109NO6Si/c1-7-11-15-19-24-31-41-51(42-32-25-20-16-12-8-2)59-52(56)43-33-26-22-27-35-45-54(47-37-38-48-55)46-36-28-30-40-50-58-61(5,6)60-53(44-34-23-18-14-10-4)57-49-39-29-21-17-13-9-3/h51,53,55H,7-50H2,1-6H3
InChIKeyNXTVVVLQYFCXBV-UHFFFAOYSA-N
XLogP16.17
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.54
LogP ≤ 516.17
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(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate with MolForge

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Related Compounds

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
undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate
CID 146464163
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate (CID 170743333) is heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate is CCCCCCCCOC(CCCCCCC)O[Si](C)(C)OCCCCCCN(CCCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate?
The InChIKey is NXTVVVLQYFCXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H109NO6Si/c1-7-11-15-19-24-31-41-51(42-32-25-20-16-12-8-2)59-52(56)43-33-26-22-27-35-45-54(47-37-38-48-55)46-36-28-30-40-50-58-61(5,6)60-53(44-34-23-18-14-10-4)57-49-39-29-21-17-13-9-3/h51,53,55H,7-50H2,1-6H3.
What are the key properties of heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate?
heptadecan-9-yl 8-[6-[dimethyl(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate has a molecular weight of 884.54 g/mol, XLogP of 16.17, 51 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(1-octoxyoctoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]octanoate is sourced from PubChem (CID 170743333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).