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

C44H87NO6S2 — CID 176758884

IUPAC8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)CCSSCCCC
InChIInChI=1S/C44H87NO6S2/c1-4-7-10-12-13-14-15-20-26-32-42(31-25-11-8-5-2)51-44(48)50-39-30-24-19-17-22-28-35-45(36-37-46)34-27-21-16-18-23-29-38-49-43(47)33-41-53-52-40-9-6-3/h42,46H,4-41H2,1-3H3
InChIKeyUPJNJQNPLFQOLU-UHFFFAOYSA-N
MW790.31 g/mol
LogP13.49
Rot. Bonds43

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

8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate (PubChem CID 176758884) has the molecular formula C44H87NO6S2 and a molecular weight of 790.31 g/mol. Its IUPAC name is 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate.

Molecular Properties

Compound Name8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate
PubChem CID176758884
Molecular FormulaC44H87NO6S2
Molecular Weight790.31 g/mol
Exact Mass789.60
IUPAC Name8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)CCSSCCCC
InChIInChI=1S/C44H87NO6S2/c1-4-7-10-12-13-14-15-20-26-32-42(31-25-11-8-5-2)51-44(48)50-39-30-24-19-17-22-28-35-45(36-37-46)34-27-21-16-18-23-29-38-49-43(47)33-41-53-52-40-9-6-3/h42,46H,4-41H2,1-3H3
InChIKeyUPJNJQNPLFQOLU-UHFFFAOYSA-N
XLogP13.49
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.31
LogP ≤ 513.49
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'}

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Related Compounds

8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate
CID 176758949
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
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
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
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
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121

Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate?
The IUPAC name of 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate (CID 176758884) is 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate.
What is the SMILES notation for 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate?
The canonical SMILES for 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate is CCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)CCSSCCCC.
What is the InChIKey of 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate?
The InChIKey is UPJNJQNPLFQOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO6S2/c1-4-7-10-12-13-14-15-20-26-32-42(31-25-11-8-5-2)51-44(48)50-39-30-24-19-17-22-28-35-45(36-37-46)34-27-21-16-18-23-29-38-49-43(47)33-41-53-52-40-9-6-3/h42,46H,4-41H2,1-3H3.
What are the key properties of 8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate?
8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate has a molecular weight of 790.31 g/mol, XLogP of 13.49, 43 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-(butyldisulfanyl)propanoate is sourced from PubChem (CID 176758884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).