8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate

C46H91NO6S2 — CID 176758949

IUPAC8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)CCSSCCCCCC
InChIInChI=1S/C46H91NO6S2/c1-4-7-10-13-14-15-16-21-27-34-44(33-26-11-8-5-2)53-46(50)52-41-31-25-20-18-23-29-37-47(38-39-48)36-28-22-17-19-24-30-40-51-45(49)35-43-55-54-42-32-12-9-6-3/h44,48H,4-43H2,1-3H3
InChIKeyPTKMECNJJAEKKQ-UHFFFAOYSA-N
MW818.37 g/mol
LogP14.27
Rot. Bonds45

About 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate

8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate (PubChem CID 176758949) has the molecular formula C46H91NO6S2 and a molecular weight of 818.37 g/mol. Its IUPAC name is 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate.

Molecular Properties

Compound Name8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate
PubChem CID176758949
Molecular FormulaC46H91NO6S2
Molecular Weight818.37 g/mol
Exact Mass817.63
IUPAC Name8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)CCSSCCCCCC
InChIInChI=1S/C46H91NO6S2/c1-4-7-10-13-14-15-16-21-27-34-44(33-26-11-8-5-2)53-46(50)52-41-31-25-20-18-23-29-37-47(38-39-48)36-28-22-17-19-24-30-40-51-45(49)35-43-55-54-42-32-12-9-6-3/h44,48H,4-43H2,1-3H3
InChIKeyPTKMECNJJAEKKQ-UHFFFAOYSA-N
XLogP14.27
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.37
LogP ≤ 514.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate with MolForge

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Related Compounds

8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate
CID 176758884
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid
CID 174317786
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
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
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
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
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365

Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate?
The IUPAC name of 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate (CID 176758949) is 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate.
What is the SMILES notation for 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate?
The canonical SMILES for 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate is CCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)CCSSCCCCCC.
What is the InChIKey of 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate?
The InChIKey is PTKMECNJJAEKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO6S2/c1-4-7-10-13-14-15-16-21-27-34-44(33-26-11-8-5-2)53-46(50)52-41-31-25-20-18-23-29-37-47(38-39-48)36-28-22-17-19-24-30-40-51-45(49)35-43-55-54-42-32-12-9-6-3/h44,48H,4-43H2,1-3H3.
What are the key properties of 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate?
8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate has a molecular weight of 818.37 g/mol, XLogP of 14.27, 45 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate is sourced from PubChem (CID 176758949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).